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17904-55-1

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Basic Information
CAS No.: 17904-55-1
Name: cylindrin
Article Data: 2
Molecular Structure:
Molecular Structure of 17904-55-1 (cylindrin)
Formula: C31H52O
Molecular Weight: 440.753
Synonyms: Cylindrin(7CI);D:C-Friedo-B':A'-neo-8b,13b,14a,17b,18a,21aH-gammacer-9(11)-ene, 3b-methoxy- (8CI);D:C-Friedo-B':A'-neogammacer-9(11)-ene, 3-methoxy-, (3b,8b,13b,14a,17b,18a,21b)-;Isoarborinol methyl ether;
Density: 0.98 g/cm3
Melting Point: 269-270 °C
Boiling Point: 484.9 °C at 760 mmHg
Flash Point: 248.4 °C
PSA: 9.23000
LogP: 8.67890
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    cylindrin

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    Cylindrin

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    Botanical Source: Euphrasia officinalis (L) Part of the Plant Used: Leaf/Stem Extraction Type: Solvent Extraction Appearance: Fine brownish-yellow …Appearance:Fine brownish-yellow powder Storage:Store in cool & dry place. Keep away from strong light

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Specification

The cas register number of Cylindrin is 17904-55-1. It also can be called as A'-Neo-26,28-dinorgammacer-9(11)-ene,3-methoxy-13,17-dimethyl-, (3b,21b)- and the IUPAC Name about this chemical is (3S,3aS,5aS,5bS,7aR,9S,11aS,13aR,13bS)-9-methoxy-3a,5a,8,8,11a,13a-hexamethyl-3-propan-2-yl-1,2,3,4,5,5b,6,7,7a,9,10,11,13,13b-tetradecahydrocyclopenta[a]chrysene.

Physical properties about Cylindrin are: (1)ACD/LogP: 11.54; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 11.54; (4)ACD/LogD (pH 7.4): 11.54; (5)ACD/BCF (pH 5.5): 1000000; (6)ACD/BCF (pH 7.4): 1000000; (7)ACD/KOC (pH 5.5): 10000000; (8)ACD/KOC (pH 7.4): 10000000; (9)#H bond acceptors: 1; (10)#Freely Rotating Bonds: 2; (11)Polar Surface Area: 9.23Å2; (12)Index of Refraction: 1.524; (13)Molar Refractivity: 136.7 cm3; (14)Molar Volume: 446.4 cm3; (15)Polarizability: 54.19x10-24cm3; (16)Surface Tension: 36.5 dyne/cm; (17)Enthalpy of Vaporization: 72.18 kJ/mol; (18)Boiling Point: 484.9 °C at 760 mmHg; (19)Vapour Pressure: 4.35E-09 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: O(C)[C@H]5CC[C@@]4(C/3=C/C[C@@]2([C@@H]1[C@](C)([C@H](C(C)C)CC1)CC[C@]2([C@@H]\3CC[C@H]4C5(C)C)C)C)C
(2)InChI: InChI=1/C31H52O/c1-20(2)21-10-13-25-29(21,6)18-19-30(7)23-11-12-24-27(3,4)26(32-9)15-16-28(24,5)22(23)14-17-31(25,30)8/h14,20-21,23-26H,10-13,15-19H2,1-9H3/t21-,23+,24-,25-,26-,28+,29-,30-,31+/m0/s1
(3)InChIKey: MRNPHCMRIQYRFU-UWAWSDATBH
(4)Std. InChI: InChI=1S/C31H52O/c1-20(2)21-10-13-25-29(21,6)18-19-30(7)23-11-12-24-27(3,4)26(32-9)15-16-28(24,5)22(23)14-17-31(25,30)8/h14,20-21,23-26H,10-13,15-19H2,1-9H3/t21-,23+,24-,25-,26-,28+,29-,30-,31+/m0/s1
(5)Std. InChIKey: MRNPHCMRIQYRFU-UWAWSDATSA-N