(3S,8R,9S,10R,13S,14S)-3-hydroxy-10,13-dimethyl-1,2,3,5,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-4,6,17-trione

C19H26O4 — CID 91393468

IUPAC(3S,8R,9S,10R,13S,14S)-3-hydroxy-10,13-dimethyl-1,2,3,5,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-4,6,17-trione
SMILESC[C@]12CC[C@H](O)C(=O)C1C(=O)C[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12
InChIInChI=1S/C19H26O4/c1-18-7-5-12-10(11(18)3-4-15(18)22)9-14(21)16-17(23)13(20)6-8-19(12,16)2/h10-13,16,20H,3-9H2,1-2H3/t10-,11-,12-,13-,16?,18-,19+/m0/s1
InChIKeyTTXXDQPMSZWJSA-JCFUIANNSA-N
MW318.41 g/mol
LogP2.32
Rot. Bonds

About (3S,8R,9S,10R,13S,14S)-3-hydroxy-10,13-dimethyl-1,2,3,5,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-4,6,17-trione

(3S,8R,9S,10R,13S,14S)-3-hydroxy-10,13-dimethyl-1,2,3,5,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-4,6,17-trione (PubChem CID 91393468) has the molecular formula C19H26O4 and a molecular weight of 318.41 g/mol. Its IUPAC name is (3S,8R,9S,10R,13S,14S)-3-hydroxy-10,13-dimethyl-1,2,3,5,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-4,6,17-trione.

Molecular Properties

Compound Name(3S,8R,9S,10R,13S,14S)-3-hydroxy-10,13-dimethyl-1,2,3,5,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-4,6,17-trione
PubChem CID91393468
Molecular FormulaC19H26O4
Molecular Weight318.41 g/mol
Exact Mass318.18
IUPAC Name(3S,8R,9S,10R,13S,14S)-3-hydroxy-10,13-dimethyl-1,2,3,5,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-4,6,17-trione
SMILESC[C@]12CC[C@H](O)C(=O)C1C(=O)C[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12
InChIInChI=1S/C19H26O4/c1-18-7-5-12-10(11(18)3-4-15(18)22)9-14(21)16-17(23)13(20)6-8-19(12,16)2/h10-13,16,20H,3-9H2,1-2H3/t10-,11-,12-,13-,16?,18-,19+/m0/s1
InChIKeyTTXXDQPMSZWJSA-JCFUIANNSA-N
XLogP2.32
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.41
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze (3S,8R,9S,10R,13S,14S)-3-hydroxy-10,13-dimethyl-1,2,3,5,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-4,6,17-trione with MolForge

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Related Compounds

(5S,8R,9S,10R,13S,14S)-3-hydroxy-10,13-dimethyl-2,3,4,5,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-6,17-dione
CID 158521182
3-hydroxy-10,13-dimethyl-2,3,4,5,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-6,17-dione
CID 534628
(3S,10R,13S)-3-hydroxy-10,13-dimethyl-2,3,4,5,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-6,17-dione
CID 45033531
(3S,8R,9S,10R,13S,14S)-10,13-dimethyl-3-sulfanyl-2,3,4,5,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-6,17-dione
CID 87709538
(8R,9S,10R,13S,14S)-4,4,10,13-tetramethyl-2,5,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,6,17-trione
CID 68729179
(8R,9S,10R,13S,14S)-3-fluoro-10,13-dimethyl-2,3,4,5,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-6,17-dione
CID 91236783
(3S,5R,8R,9S,10R,13S,14S)-3-hydroxy-10,13-dimethyl-6-methylidene-2,3,4,5,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one
CID 11507738
3-hydroxy-10,13-dimethyl-6-methylidene-2,3,4,5,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one
CID 72988485
(3R,4R,5S,8R,9S,10R,13S,14S)-3,4-dihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one
CID 102402829
(3R,4R,5R,8R,9S,10R,13S,14S)-3,4-dihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one
CID 11109560
[(3S,8R,9S,10R,13S,14S)-3-hydroxy-10,13-dimethyl-4,17-dioxo-2,3,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-6-yl] acetate
CID 91450103
[(3S,8R,9S,10R,13S,14S)-10,13-dimethyl-6,17-dioxo-2,3,4,5,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] hydrogen sulfate
CID 101359898

Frequently Asked Questions

What is the IUPAC name of (3S,8R,9S,10R,13S,14S)-3-hydroxy-10,13-dimethyl-1,2,3,5,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-4,6,17-trione?
The IUPAC name of (3S,8R,9S,10R,13S,14S)-3-hydroxy-10,13-dimethyl-1,2,3,5,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-4,6,17-trione (CID 91393468) is (3S,8R,9S,10R,13S,14S)-3-hydroxy-10,13-dimethyl-1,2,3,5,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-4,6,17-trione.
What is the SMILES notation for (3S,8R,9S,10R,13S,14S)-3-hydroxy-10,13-dimethyl-1,2,3,5,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-4,6,17-trione?
The canonical SMILES for (3S,8R,9S,10R,13S,14S)-3-hydroxy-10,13-dimethyl-1,2,3,5,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-4,6,17-trione is C[C@]12CC[C@H](O)C(=O)C1C(=O)C[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12.
What is the InChIKey of (3S,8R,9S,10R,13S,14S)-3-hydroxy-10,13-dimethyl-1,2,3,5,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-4,6,17-trione?
The InChIKey is TTXXDQPMSZWJSA-JCFUIANNSA-N. The full InChI is InChI=1S/C19H26O4/c1-18-7-5-12-10(11(18)3-4-15(18)22)9-14(21)16-17(23)13(20)6-8-19(12,16)2/h10-13,16,20H,3-9H2,1-2H3/t10-,11-,12-,13-,16?,18-,19+/m0/s1.
What are the key properties of (3S,8R,9S,10R,13S,14S)-3-hydroxy-10,13-dimethyl-1,2,3,5,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-4,6,17-trione?
(3S,8R,9S,10R,13S,14S)-3-hydroxy-10,13-dimethyl-1,2,3,5,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-4,6,17-trione has a molecular weight of 318.41 g/mol, XLogP of 2.32, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,8R,9S,10R,13S,14S)-3-hydroxy-10,13-dimethyl-1,2,3,5,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-4,6,17-trione is sourced from PubChem (CID 91393468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).