CPD-4568 - Compound Summary (CID 656449)
  Table of Contents
 Properties Computed from Structure:
| Molecular Weight | 442.7168 [g/mol] | | Molecular Formula | C30H50O2 | | XLogP3-AA | 7.5 | | H-Bond Donor | 2 | | H-Bond Acceptor | 2 | | Rotatable Bond Count | 5 | | Exact Mass | 442.381081 | | MonoIsotopic Mass | 442.381081 | | Topological Polar Surface Area | 40.5 | | Heavy Atom Count | 32 | | Formal Charge | 0 | | Complexity | 787 | | Isotope Atom Count | 0 | | Defined Atom StereoCenter Count | 0 | | Undefined Atom StereoCenter Count | 7 | | Defined Bond StereoCenter Count | 0 | | Undefined Bond StereoCenter Count | 0 | | Covalently-Bonded Unit Count | 1 |
Descriptors Computed from Structure:
IUPAC Name: 14-(hydroxymethyl)-4,4,10,13-tetramethyl-17-(6-methylhept-5-en-2-yl)-2, 3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol
Canonical SMILES: CC(CCC=C(C)C)C1CCC2(C1(CCC3=C2CCC4C3(CCC(C4(C)C)O)C)C)CO
InChI: InChI=1S/C30H50O2/c1-20(2)9-8-10-21(3)22-14-18-30(19-31)24-11-12-25-27
(4,5)26(32)15-16-28(25,6)23(24)13-17-29(22,30)7/h9,21-22,25-26,31-32H,8,
10-19H2,1-7H3
InChIKey: DWVYYKFZEDMMPU-UHFFFAOYSA-N
Compound Information:
 Substance Information:
Substances: 2 Links
Category: [for same structure substances]
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  |  | Compound ID | 656449 |
| | Molecular Weight | 442.7168 [g/mol] |
| | Molecular Formula | C30H50O2 |
| | XLogP3-AA | 7.5 |
| | H-Bond Donor | 2 |
| | H-Bond Acceptor | 2 |
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Reason: 3D generation disallowed.