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(1S,3aR,3bR,5aR,7S,9aR,9bR,11R,11aR)-3a,3b,6,6,9a-pentamethyl-1-[(2R)-2,6,6-trimethyloxan-2-yl]-dodecahydro-1H-cyclopenta[a]phenanthrene-7,11-diol

(1S,3aR,3bR,5aR,7S,9aR,9bR,11R,11aR)-3a,3b,6,6,9a-pentamethyl-1-[(2R)-2,6,6-trimethyloxan-2-yl]-dodecahydro-1H-cyclopenta[a]phenanthrene-7,11-diol

CAS: 19666-76-3

Formula: C30H52O3

SMILES: [H][C@@]1(CC[C@]2(C)[C@]1([H])[C@H](O)C[C@]1([H])[C@@]3(C)CC[C@H](O)C(C)(C)[C@]3([H])CC[C@@]21C)[C@@]1(C)CCCC(C)(C)O1

IUPAC: (1S,3aR,3bR,5aR,7S,9aR,9bR,11R,11aR)-3a,3b,6,6,9a-pentamethyl-1-[(2R)-2,6,6-trimethyloxan-2-yl]-hexadecahydro-1H-cyclopenta[a]phenanthrene-7,11-diol

InChI: InChI=1S/C30H52O3/c1-25(2)13-9-14-30(8,33-25)19-10-16-29(7)24(19)20(31)18-22-27(5)15-12-23(32)26(3,4)21(27)11-17-28(22,29)6/h19-24,31-32H,9-18H2,1-8H3/t19-,20-,21+,22+,23+,24+,27-,28+,29+,30+/m1/s1

Composition: C (78.21%), H (11.38%), O (10.42%)

Molar Mass: 460.743

Atom Count: 85

Heavy Atom Count: 33

Properties
Properties
Common Names N/A
Aromatic Ring Count 0
Asymmetric Atom Count 10
Exact Mass 460.391645534
Formal Charge 0
FSP3 1
Hetero Ring Count 1
Hydrogen Bond Acceptor Count 3
Hydrogen Bond Donor Count 2
InChIKey PVLHOJXLNBFHDX-XHJPDDKBSA-N
Lipinski's Rule of Five
Molar Refractivity 134.71
Topological Polar Surface Area 49.69
Polarizability 54.28
Ring Count 5
Rotatable Bond Count 1

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