(5S,8R,9S,10S,13S,14S)-10-methyl-13-(trihydroxymethyl)-1,2,4,5,6,7,8,9,11,12,14,15-dodecahydrocyclopenta[a]phenanthren-3-one

C19H28O4 — CID 141360219

IUPAC(5S,8R,9S,10S,13S,14S)-10-methyl-13-(trihydroxymethyl)-1,2,4,5,6,7,8,9,11,12,14,15-dodecahydrocyclopenta[a]phenanthren-3-one
SMILESC[C@]12CCC(=O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C(O)(O)O)C=CC[C@@H]12
InChIInChI=1S/C19H28O4/c1-17-9-6-13(20)11-12(17)4-5-14-15(17)7-10-18(19(21,22)23)8-2-3-16(14)18/h2,8,12,14-16,21-23H,3-7,9-11H2,1H3/t12-,14+,15-,16-,17-,18+/m0/s1
InChIKeyDTVVIOJOJQFMDU-TVIGFCDGSA-N
MW320.43 g/mol
LogP2.38
Rot. Bonds1

About (5S,8R,9S,10S,13S,14S)-10-methyl-13-(trihydroxymethyl)-1,2,4,5,6,7,8,9,11,12,14,15-dodecahydrocyclopenta[a]phenanthren-3-one

(5S,8R,9S,10S,13S,14S)-10-methyl-13-(trihydroxymethyl)-1,2,4,5,6,7,8,9,11,12,14,15-dodecahydrocyclopenta[a]phenanthren-3-one (PubChem CID 141360219) has the molecular formula C19H28O4 and a molecular weight of 320.43 g/mol. Its IUPAC name is (5S,8R,9S,10S,13S,14S)-10-methyl-13-(trihydroxymethyl)-1,2,4,5,6,7,8,9,11,12,14,15-dodecahydrocyclopenta[a]phenanthren-3-one.

Molecular Properties

Compound Name(5S,8R,9S,10S,13S,14S)-10-methyl-13-(trihydroxymethyl)-1,2,4,5,6,7,8,9,11,12,14,15-dodecahydrocyclopenta[a]phenanthren-3-one
PubChem CID141360219
Molecular FormulaC19H28O4
Molecular Weight320.43 g/mol
Exact Mass320.20
IUPAC Name(5S,8R,9S,10S,13S,14S)-10-methyl-13-(trihydroxymethyl)-1,2,4,5,6,7,8,9,11,12,14,15-dodecahydrocyclopenta[a]phenanthren-3-one
SMILESC[C@]12CCC(=O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C(O)(O)O)C=CC[C@@H]12
InChIInChI=1S/C19H28O4/c1-17-9-6-13(20)11-12(17)4-5-14-15(17)7-10-18(19(21,22)23)8-2-3-16(14)18/h2,8,12,14-16,21-23H,3-7,9-11H2,1H3/t12-,14+,15-,16-,17-,18+/m0/s1
InChIKeyDTVVIOJOJQFMDU-TVIGFCDGSA-N
XLogP2.38
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.43
LogP ≤ 52.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (5S,8R,9S,10S,13S,14S)-10-methyl-13-(trihydroxymethyl)-1,2,4,5,6,7,8,9,11,12,14,15-dodecahydrocyclopenta[a]phenanthren-3-one with MolForge

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Related Compounds

(5S,8R,9S,10S,13R,14S)-13-ethyl-10-methyl-1,2,4,5,6,7,8,9,11,12,14,15-dodecahydrocyclopenta[a]phenanthren-3-one
CID 141366706
(3R,5S,8R,9S,10S,13R,14S)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol;(5S,8R,9S,10S,13R,14S)-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15-dodecahydrocyclopenta[a]phenanthren-3-one
CID 174396751
(5R,8R,9S,10S,13S,14S,17S)-17-(1,1-dihydroxyethyl)-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
CID 57269447
(5S,8R,10S,13S,14S,17S)-17-(2-hydroxypropan-2-yl)-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
CID 163858680
(8R,9S,10S,13S,14S,17S)-17-hydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
CID 102306281
(5R,8R,9S,10S,13S,14S,17S)-17-hydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one;(5S,8R,9S,10S,13S,14S,17S)-17-hydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
CID 68553808
(5S,8S,9S,10S,13S,14S,17R)-17-hydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
CID 162854572
(9S,10S,13S,14S)-17-hydroxy-10,13,17-trimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-one
CID 126500825
(8R,9S,10S,13S,14S)-10,13-dimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-3,17-dione
CID 71309683
10,13-dimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-3,17-dione
CID 443
(4aS,4bS,6aS,7S,8R,10aS,10bR,12aS)-7-hydroxy-4a,6a,8-trimethyl-3,4,4b,5,6,7,8,9,10,10a,10b,11,12,12a-tetradecahydro-1H-chrysen-2-one
CID 162902365
(5S,8R,9S,10S,13S,14S,17R)-17-hydroxy-10,13-dimethyl-2,4,5,6,7,8,9,11,12,14,15,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,16-dione
CID 15850902

Frequently Asked Questions

What is the IUPAC name of (5S,8R,9S,10S,13S,14S)-10-methyl-13-(trihydroxymethyl)-1,2,4,5,6,7,8,9,11,12,14,15-dodecahydrocyclopenta[a]phenanthren-3-one?
The IUPAC name of (5S,8R,9S,10S,13S,14S)-10-methyl-13-(trihydroxymethyl)-1,2,4,5,6,7,8,9,11,12,14,15-dodecahydrocyclopenta[a]phenanthren-3-one (CID 141360219) is (5S,8R,9S,10S,13S,14S)-10-methyl-13-(trihydroxymethyl)-1,2,4,5,6,7,8,9,11,12,14,15-dodecahydrocyclopenta[a]phenanthren-3-one.
What is the SMILES notation for (5S,8R,9S,10S,13S,14S)-10-methyl-13-(trihydroxymethyl)-1,2,4,5,6,7,8,9,11,12,14,15-dodecahydrocyclopenta[a]phenanthren-3-one?
The canonical SMILES for (5S,8R,9S,10S,13S,14S)-10-methyl-13-(trihydroxymethyl)-1,2,4,5,6,7,8,9,11,12,14,15-dodecahydrocyclopenta[a]phenanthren-3-one is C[C@]12CCC(=O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C(O)(O)O)C=CC[C@@H]12.
What is the InChIKey of (5S,8R,9S,10S,13S,14S)-10-methyl-13-(trihydroxymethyl)-1,2,4,5,6,7,8,9,11,12,14,15-dodecahydrocyclopenta[a]phenanthren-3-one?
The InChIKey is DTVVIOJOJQFMDU-TVIGFCDGSA-N. The full InChI is InChI=1S/C19H28O4/c1-17-9-6-13(20)11-12(17)4-5-14-15(17)7-10-18(19(21,22)23)8-2-3-16(14)18/h2,8,12,14-16,21-23H,3-7,9-11H2,1H3/t12-,14+,15-,16-,17-,18+/m0/s1.
What are the key properties of (5S,8R,9S,10S,13S,14S)-10-methyl-13-(trihydroxymethyl)-1,2,4,5,6,7,8,9,11,12,14,15-dodecahydrocyclopenta[a]phenanthren-3-one?
(5S,8R,9S,10S,13S,14S)-10-methyl-13-(trihydroxymethyl)-1,2,4,5,6,7,8,9,11,12,14,15-dodecahydrocyclopenta[a]phenanthren-3-one has a molecular weight of 320.43 g/mol, XLogP of 2.38, 1 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,8R,9S,10S,13S,14S)-10-methyl-13-(trihydroxymethyl)-1,2,4,5,6,7,8,9,11,12,14,15-dodecahydrocyclopenta[a]phenanthren-3-one is sourced from PubChem (CID 141360219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).