Name: Dehydrotumulosic acid
SKU: 6754-16-1

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Basic Information

Molecular Structure:
CAS No.:	6754-16-1
Name:	Dehydrotumulosic acid

Formula:	C₃₁H₄₈O₄
Molecular Weight:	484.7104
Synonyms:	dehydro-;Lanosta-7,9(11)-dien-21-oic acid, 3,16-dihydroxy-24-methylene-, (3beta,16alpha)-;(2R)-2-[(3S,10S,13R,14R,16R,17R)-3,16-dihydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-methyl-5-methylidene-heptanoic acid;Lanosta-7,9(11)-dien-21-oic acid,3,16-dihydroxy-24-methylene-,(3a,- 16R)-;
Density:	1.11 g/cm³
Melting Point:	272-275℃
Boiling Point:	621.7 °C at 760 mmHg
Flash Point:	343.8 °C
PSA:	77.76000
LogP:	6.53660

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Specification

The Dehydrotumulosic acid is an organic compound with the formula C₃₁H₄₈O₄. The IUPAC name of this chemical is (2R)-2-[(3S,10S,13R,14R,16R,17R)-3,16-dihydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-methyl-5-methylideneheptanoic acid. With the CAS registry number 6754-16-1, it is also named as lanosta-7,9(11)-dien-21-oic acid, 3,16-dihydroxy-24-methylene-, (3β,16α)-.

Physical properties about Dehydrotumulosic acid are: (1)ACD/LogP: 7.15; (2)# of Rule of 5 Violations: 1; (3)#H bond acceptors: 4; (4)#H bond donors: 3; (5)#Freely Rotating Bonds: 8; (6)Polar Surface Area: 44.76 Å²; (7)Index of Refraction: 1.56; (8)Molar Refractivity: 140.94 cm³; (9)Molar Volume: 435.7 cm³; (10)Polarizability: 55.87×10^-24cm³; (11)Surface Tension: 46.2 dyne/cm; (12)Density: 1.11 g/cm³; (13)Flash Point: 343.8 °C; (14)Enthalpy of Vaporization: 105.6 kJ/mol; (15)Boiling Point: 621.7 °C at 760 mmHg; (16)Vapour Pressure: 4.65E-18 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C(O)[C@@H]([C@H]2[C@H](O)C[C@]3(C1=C\CC4[C@](C1=C/C[C@]23C)(C)CC[C@H](O)C4(C)C)C)CCC(=C)/C(C)C
(2)InChI: InChI=1/C31H48O4/c1-18(2)19(3)9-10-20(27(34)35)26-23(32)17-31(8)22-11-12-24-28(4,5)25(33)14-15-29(24,6)21(22)13-16-30(26,31)7/h11,13,18,20,23-26,32-33H,3,9-10,12,14-17H2,1-2,4-8H3,(H,34,35)/t20-,23-,24?,25+,26+,29-,30-,31+/m1/s1
(3)InChIKey: LADJWZMBZBVBSB-DWSVKRSBBM
(4)Std. InChI: InChI=1S/C31H48O4/c1-18(2)19(3)9-10-20(27(34)35)26-23(32)17-31(8)22-11-12-24-28(4,5)25(33)14-15-29(24,6)21(22)13-16-30(26,31)7/h11,13,18,20,23-26,32-33H,3,9-10,12,14-17H2,1-2,4-8H3,(H,34,35)/t20-,23-,24?,25+,26+,29-,30-,31+/m1/s1
(5)Std. InChIKey: LADJWZMBZBVBSB-DWSVKRSBSA-N