(8R,9S,10R,13S,14S)-3-hydroxy-10,13-dimethyl-4,5,6,8,9,11,12,14,15,16-decahydro-3H-cyclopenta[a]phenanthrene-7,17-dione

C19H26O3 — CID 54278318

IUPAC(8R,9S,10R,13S,14S)-3-hydroxy-10,13-dimethyl-4,5,6,8,9,11,12,14,15,16-decahydro-3H-cyclopenta[a]phenanthrene-7,17-dione
SMILESC[C@]12C=CC(O)CC1CC(=O)[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12
InChIInChI=1S/C19H26O3/c1-18-7-5-12(20)9-11(18)10-15(21)17-13-3-4-16(22)19(13,2)8-6-14(17)18/h5,7,11-14,17,20H,3-4,6,8-10H2,1-2H3/t11?,12?,13-,14-,17-,18-,19-/m0/s1
InChIKeyROZNRSUSKCKWJN-IVRPJRHDSA-N
MW302.41 g/mol
LogP2.91
Rot. Bonds

About (8R,9S,10R,13S,14S)-3-hydroxy-10,13-dimethyl-4,5,6,8,9,11,12,14,15,16-decahydro-3H-cyclopenta[a]phenanthrene-7,17-dione

(8R,9S,10R,13S,14S)-3-hydroxy-10,13-dimethyl-4,5,6,8,9,11,12,14,15,16-decahydro-3H-cyclopenta[a]phenanthrene-7,17-dione (PubChem CID 54278318) has the molecular formula C19H26O3 and a molecular weight of 302.41 g/mol. Its IUPAC name is (8R,9S,10R,13S,14S)-3-hydroxy-10,13-dimethyl-4,5,6,8,9,11,12,14,15,16-decahydro-3H-cyclopenta[a]phenanthrene-7,17-dione.

Molecular Properties

Compound Name(8R,9S,10R,13S,14S)-3-hydroxy-10,13-dimethyl-4,5,6,8,9,11,12,14,15,16-decahydro-3H-cyclopenta[a]phenanthrene-7,17-dione
PubChem CID54278318
Molecular FormulaC19H26O3
Molecular Weight302.41 g/mol
Exact Mass302.19
IUPAC Name(8R,9S,10R,13S,14S)-3-hydroxy-10,13-dimethyl-4,5,6,8,9,11,12,14,15,16-decahydro-3H-cyclopenta[a]phenanthrene-7,17-dione
SMILESC[C@]12C=CC(O)CC1CC(=O)[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12
InChIInChI=1S/C19H26O3/c1-18-7-5-12(20)9-11(18)10-15(21)17-13-3-4-16(22)19(13,2)8-6-14(17)18/h5,7,11-14,17,20H,3-4,6,8-10H2,1-2H3/t11?,12?,13-,14-,17-,18-,19-/m0/s1
InChIKeyROZNRSUSKCKWJN-IVRPJRHDSA-N
XLogP2.91
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.41
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (8R,9S,10R,13S,14S)-3-hydroxy-10,13-dimethyl-4,5,6,8,9,11,12,14,15,16-decahydro-3H-cyclopenta[a]phenanthrene-7,17-dione with MolForge

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Related Compounds

(3R,5R,10R,13S)-3-hydroxy-10,13-dimethyl-3,4,5,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one
CID 53476946
(3R,8R,9S,10S,13S,14S)-1,3-dihydroxy-10,13-dimethyl-2,3,4,5,6,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-7,17-dione
CID 91521124
(5S,8R,9S,10S,13S,14S)-10,13-dimethyl-2,3,4,5,6,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-7,17-dione
CID 99566283
(5S,8R,9S,10R,13R,14R)-10,13-dimethyl-2,3,4,5,6,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-7,17-dione
CID 11867989
(2S,3S,5R,8S,9R,10S,13S,14S)-3-ethynyl-2-hydroxy-10,13-dimethyl-2,3,4,5,6,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-7,17-dione
CID 11868670
(2S,3S,5R,8R,9R,10S,13S,14S)-3-ethynyl-2-hydroxy-10,13-dimethyl-2,3,4,5,6,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-7,17-dione
CID 11868672
(2R,3S,5R,8S,9R,10S,13S,14S)-3-ethynyl-2-hydroxy-10,13-dimethyl-2,3,4,5,6,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-7,17-dione
CID 124916672
(5R,8R,9R,10S,13S,14R)-10,13-dimethyl-1,2,4,5,6,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,7,17-trione
CID 11868604
(8S,9R,10R,13S,14S)-3,11-dihydroxy-10,13-dimethyl-3,4,5,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one
CID 69229309
(3R,5R,8R,9R,10S,13S,14R)-3-acetyl-10,13-dimethyl-2,3,4,5,6,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-7,17-dione
CID 11868710
(3S,8R,9S,10R,13S,14S)-3-hydroxy-10,13-dimethyl-4,8,9,11,12,14,15,16-octahydro-3H-cyclopenta[a]phenanthrene-7,17-dione
CID 11594592
(3S,8R,9S,10S,13S,14S)-3-acetyl-3-hydroxy-10,13-dimethyl-1,2,4,5,6,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-7,17-dione
CID 123864114

Frequently Asked Questions

What is the IUPAC name of (8R,9S,10R,13S,14S)-3-hydroxy-10,13-dimethyl-4,5,6,8,9,11,12,14,15,16-decahydro-3H-cyclopenta[a]phenanthrene-7,17-dione?
The IUPAC name of (8R,9S,10R,13S,14S)-3-hydroxy-10,13-dimethyl-4,5,6,8,9,11,12,14,15,16-decahydro-3H-cyclopenta[a]phenanthrene-7,17-dione (CID 54278318) is (8R,9S,10R,13S,14S)-3-hydroxy-10,13-dimethyl-4,5,6,8,9,11,12,14,15,16-decahydro-3H-cyclopenta[a]phenanthrene-7,17-dione.
What is the SMILES notation for (8R,9S,10R,13S,14S)-3-hydroxy-10,13-dimethyl-4,5,6,8,9,11,12,14,15,16-decahydro-3H-cyclopenta[a]phenanthrene-7,17-dione?
The canonical SMILES for (8R,9S,10R,13S,14S)-3-hydroxy-10,13-dimethyl-4,5,6,8,9,11,12,14,15,16-decahydro-3H-cyclopenta[a]phenanthrene-7,17-dione is C[C@]12C=CC(O)CC1CC(=O)[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12.
What is the InChIKey of (8R,9S,10R,13S,14S)-3-hydroxy-10,13-dimethyl-4,5,6,8,9,11,12,14,15,16-decahydro-3H-cyclopenta[a]phenanthrene-7,17-dione?
The InChIKey is ROZNRSUSKCKWJN-IVRPJRHDSA-N. The full InChI is InChI=1S/C19H26O3/c1-18-7-5-12(20)9-11(18)10-15(21)17-13-3-4-16(22)19(13,2)8-6-14(17)18/h5,7,11-14,17,20H,3-4,6,8-10H2,1-2H3/t11?,12?,13-,14-,17-,18-,19-/m0/s1.
What are the key properties of (8R,9S,10R,13S,14S)-3-hydroxy-10,13-dimethyl-4,5,6,8,9,11,12,14,15,16-decahydro-3H-cyclopenta[a]phenanthrene-7,17-dione?
(8R,9S,10R,13S,14S)-3-hydroxy-10,13-dimethyl-4,5,6,8,9,11,12,14,15,16-decahydro-3H-cyclopenta[a]phenanthrene-7,17-dione has a molecular weight of 302.41 g/mol, XLogP of 2.91, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (8R,9S,10R,13S,14S)-3-hydroxy-10,13-dimethyl-4,5,6,8,9,11,12,14,15,16-decahydro-3H-cyclopenta[a]phenanthrene-7,17-dione is sourced from PubChem (CID 54278318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).