(3R,8R,9S,10S,13S,14S)-3-hydroxy-10,13-dimethyl-3-(3-phenylpropyl)-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one

C28H40O2 — CID 11327301

IUPAC(3R,8R,9S,10S,13S,14S)-3-hydroxy-10,13-dimethyl-3-(3-phenylpropyl)-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one
SMILESC[C@]12CC[C@](O)(CCCc3ccccc3)CC1CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12
InChIInChI=1S/C28H40O2/c1-26-17-18-28(30,15-6-9-20-7-4-3-5-8-20)19-21(26)10-11-22-23-12-13-25(29)27(23,2)16-14-24(22)26/h3-5,7-8,21-24,30H,6,9-19H2,1-2H3/t21?,22-,23-,24-,26-,27-,28+/m0/s1
InChIKeyAYCYYEHALVLQDH-BDVLNOFUSA-N
MW408.63 g/mol
LogP6.35
Rot. Bonds4

About (3R,8R,9S,10S,13S,14S)-3-hydroxy-10,13-dimethyl-3-(3-phenylpropyl)-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one

(3R,8R,9S,10S,13S,14S)-3-hydroxy-10,13-dimethyl-3-(3-phenylpropyl)-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one (PubChem CID 11327301) has the molecular formula C28H40O2 and a molecular weight of 408.63 g/mol. Its IUPAC name is (3R,8R,9S,10S,13S,14S)-3-hydroxy-10,13-dimethyl-3-(3-phenylpropyl)-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one.

Molecular Properties

Compound Name(3R,8R,9S,10S,13S,14S)-3-hydroxy-10,13-dimethyl-3-(3-phenylpropyl)-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one
PubChem CID11327301
Molecular FormulaC28H40O2
Molecular Weight408.63 g/mol
Exact Mass408.30
IUPAC Name(3R,8R,9S,10S,13S,14S)-3-hydroxy-10,13-dimethyl-3-(3-phenylpropyl)-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one
SMILESC[C@]12CC[C@](O)(CCCc3ccccc3)CC1CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12
InChIInChI=1S/C28H40O2/c1-26-17-18-28(30,15-6-9-20-7-4-3-5-8-20)19-21(26)10-11-22-23-12-13-25(29)27(23,2)16-14-24(22)26/h3-5,7-8,21-24,30H,6,9-19H2,1-2H3/t21?,22-,23-,24-,26-,27-,28+/m0/s1
InChIKeyAYCYYEHALVLQDH-BDVLNOFUSA-N
XLogP6.35
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.63
LogP ≤ 56.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (3R,8R,9S,10S,13S,14S)-3-hydroxy-10,13-dimethyl-3-(3-phenylpropyl)-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R,8R,9S,10S,13S,14S)-3-hydroxy-10,13-dimethyl-3-(3-phenylpropyl)-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one?
The IUPAC name of (3R,8R,9S,10S,13S,14S)-3-hydroxy-10,13-dimethyl-3-(3-phenylpropyl)-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one (CID 11327301) is (3R,8R,9S,10S,13S,14S)-3-hydroxy-10,13-dimethyl-3-(3-phenylpropyl)-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one.
What is the SMILES notation for (3R,8R,9S,10S,13S,14S)-3-hydroxy-10,13-dimethyl-3-(3-phenylpropyl)-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one?
The canonical SMILES for (3R,8R,9S,10S,13S,14S)-3-hydroxy-10,13-dimethyl-3-(3-phenylpropyl)-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one is C[C@]12CC[C@](O)(CCCc3ccccc3)CC1CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12.
What is the InChIKey of (3R,8R,9S,10S,13S,14S)-3-hydroxy-10,13-dimethyl-3-(3-phenylpropyl)-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one?
The InChIKey is AYCYYEHALVLQDH-BDVLNOFUSA-N. The full InChI is InChI=1S/C28H40O2/c1-26-17-18-28(30,15-6-9-20-7-4-3-5-8-20)19-21(26)10-11-22-23-12-13-25(29)27(23,2)16-14-24(22)26/h3-5,7-8,21-24,30H,6,9-19H2,1-2H3/t21?,22-,23-,24-,26-,27-,28+/m0/s1.
What are the key properties of (3R,8R,9S,10S,13S,14S)-3-hydroxy-10,13-dimethyl-3-(3-phenylpropyl)-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one?
(3R,8R,9S,10S,13S,14S)-3-hydroxy-10,13-dimethyl-3-(3-phenylpropyl)-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one has a molecular weight of 408.63 g/mol, XLogP of 6.35, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,8R,9S,10S,13S,14S)-3-hydroxy-10,13-dimethyl-3-(3-phenylpropyl)-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one is sourced from PubChem (CID 11327301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).