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(3aR,3bS,5aR,9aS,9bS,10S)-1-[(2R,4S,5S)-4,5-dihydroxy-6-methylhept-6-en-2-yl]-10-hydroxy-3a,3b,6,6,9a-pentamethyl-2H,3H,4H,5H,5aH,8H,9H,9bH,10H,11H-cyclopenta[a]phenanthren-7-one

(3aR,3bS,5aR,9aS,9bS,10S)-1-[(2R,4S,5S)-4,5-dihydroxy-6-methylhept-6-en-2-yl]-10-hydroxy-3a,3b,6,6,9a-pentamethyl-2H,3H,4H,5H,5aH,8H,9H,9bH,10H,11H-cyclopenta[a]phenanthren-7-one

CAS: 155521-46-3

Formula: C30H48O4

SMILES: [H][C@@]12CC[C@@]3(C)[C@@]([H])([C@@H](O)CC4=C(CC[C@]34C)[C@H](C)C[C@H](O)[C@@H](O)C(C)=C)[C@@]1(C)CCC(=O)C2(C)C

IUPAC: (3aR,3bS,5aR,9aS,9bS,10S)-1-[(2R,4S,5S)-4,5-dihydroxy-6-methylhept-6-en-2-yl]-10-hydroxy-3a,3b,6,6,9a-pentamethyl-2H,3H,3aH,3bH,4H,5H,5aH,6H,7H,8H,9H,9aH,9bH,10H,11H-cyclopenta[a]phenanthren-7-one

InChI: InChI=1S/C30H48O4/c1-17(2)25(34)21(31)15-18(3)19-9-13-29(7)20(19)16-22(32)26-28(6)12-11-24(33)27(4,5)23(28)10-14-30(26,29)8/h18,21-23,25-26,31-32,34H,1,9-16H2,2-8H3/t18-,21+,22+,23-,25+,26-,28+,29-,30-/m1/s1

Composition: C (76.23%), H (10.24%), O (13.54%)

Molar Mass: 472.71

Atom Count: 82

Heavy Atom Count: 34

Properties
Properties
Common Names N/A
Aromatic Ring Count 0
Asymmetric Atom Count 9
Exact Mass 472.355260026
Formal Charge 0
FSP3 0.83
Hetero Ring Count 0
Hydrogen Bond Acceptor Count 4
Hydrogen Bond Donor Count 3
InChIKey WLNDANGOFVYODW-XCXJHVMUSA-N
Lipinski's Rule of Five 1
Molar Refractivity 137.12
Topological Polar Surface Area 77.76
Polarizability 54.52
Ring Count 4
Rotatable Bond Count 5

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