(10R,13S)-3-methoxy-10,13-dimethyl-15-(2-sulfanylpropan-2-yl)-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-one

C23H34O2S — CID 87498601

IUPAC(10R,13S)-3-methoxy-10,13-dimethyl-15-(2-sulfanylpropan-2-yl)-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-one
SMILESCOC1=CC2=CCC3C(CC[C@]4(C)C(=O)CC(C(C)(C)S)C34)[C@@]2(C)CC1
InChIInChI=1S/C23H34O2S/c1-21(2,26)18-13-19(24)23(4)11-9-17-16(20(18)23)7-6-14-12-15(25-5)8-10-22(14,17)3/h6,12,16-18,20,26H,7-11,13H2,1-5H3/t16?,17?,18?,20?,22-,23+/m0/s1
InChIKeyVVLJJWBZKRHZCT-GCNGWRMBSA-N
MW374.59 g/mol
LogP5.59
Rot. Bonds2

About (10R,13S)-3-methoxy-10,13-dimethyl-15-(2-sulfanylpropan-2-yl)-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-one

(10R,13S)-3-methoxy-10,13-dimethyl-15-(2-sulfanylpropan-2-yl)-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-one (PubChem CID 87498601) has the molecular formula C23H34O2S and a molecular weight of 374.59 g/mol. Its IUPAC name is (10R,13S)-3-methoxy-10,13-dimethyl-15-(2-sulfanylpropan-2-yl)-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-one.

Molecular Properties

Compound Name(10R,13S)-3-methoxy-10,13-dimethyl-15-(2-sulfanylpropan-2-yl)-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-one
PubChem CID87498601
Molecular FormulaC23H34O2S
Molecular Weight374.59 g/mol
Exact Mass374.23
IUPAC Name(10R,13S)-3-methoxy-10,13-dimethyl-15-(2-sulfanylpropan-2-yl)-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-one
SMILESCOC1=CC2=CCC3C(CC[C@]4(C)C(=O)CC(C(C)(C)S)C34)[C@@]2(C)CC1
InChIInChI=1S/C23H34O2S/c1-21(2,26)18-13-19(24)23(4)11-9-17-16(20(18)23)7-6-14-12-15(25-5)8-10-22(14,17)3/h6,12,16-18,20,26H,7-11,13H2,1-5H3/t16?,17?,18?,20?,22-,23+/m0/s1
InChIKeyVVLJJWBZKRHZCT-GCNGWRMBSA-N
XLogP5.59
TPSA26.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.59
LogP ≤ 55.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze (10R,13S)-3-methoxy-10,13-dimethyl-15-(2-sulfanylpropan-2-yl)-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-one with MolForge

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Related Compounds

13-ethyl-3-methoxy-10-methyl-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-one
CID 123882129
(8S,9S,10R,13R,14S,17S)-17-ethyl-3-methoxy-10,13-dimethyl-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene
CID 54044201
[(8R,9S,10R,13S,14S,15S)-3-ethoxy-10,13-dimethyl-17-oxo-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-15-yl] acetate
CID 68560180
(8R,9S,10R,13S,14S)-17-ethynyl-3-methoxy-10,13-dimethyl-2,7,8,9,11,12,14,15-octahydro-1H-cyclopenta[a]phenanthrene
CID 57145288
1-[(8S,9S,10R,13S,14S,17S)-11-hydroxy-3-methoxy-10,13-dimethyl-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone
CID 68596809
(8S,9S,10R,11S,13S)-3-ethoxy-11-hydroxy-10,13-dimethyl-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-one
CID 70889173
(8S,9R,10R,13S,14S)-3-ethoxy-11-hydroxy-10,13-dimethyl-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-one
CID 69264506
(8S,9S,10R,11S,13S,14S,17S)-11-fluoro-3-methoxy-10,13,17-trimethyl-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-ol
CID 67781204
(10R,13R,17R)-3-methoxy-10,13-dimethyl-17-[(2S)-pent-3-en-2-yl]-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene
CID 54000996
2-hydroxy-1-[(8S,9S,10R,11S,13S,14S,17S)-11-hydroxy-3-methoxy-10,13-dimethyl-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone
CID 68599191
3-methoxy-6,10,13-trimethyl-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-one
CID 59877632
[2-[(8R,9S,10S,13R,14S,17R)-17-hydroxy-3-methoxy-10,13-dimethyl-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
CID 125034270

Frequently Asked Questions

What is the IUPAC name of (10R,13S)-3-methoxy-10,13-dimethyl-15-(2-sulfanylpropan-2-yl)-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-one?
The IUPAC name of (10R,13S)-3-methoxy-10,13-dimethyl-15-(2-sulfanylpropan-2-yl)-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-one (CID 87498601) is (10R,13S)-3-methoxy-10,13-dimethyl-15-(2-sulfanylpropan-2-yl)-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-one.
What is the SMILES notation for (10R,13S)-3-methoxy-10,13-dimethyl-15-(2-sulfanylpropan-2-yl)-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-one?
The canonical SMILES for (10R,13S)-3-methoxy-10,13-dimethyl-15-(2-sulfanylpropan-2-yl)-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-one is COC1=CC2=CCC3C(CC[C@]4(C)C(=O)CC(C(C)(C)S)C34)[C@@]2(C)CC1.
What is the InChIKey of (10R,13S)-3-methoxy-10,13-dimethyl-15-(2-sulfanylpropan-2-yl)-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-one?
The InChIKey is VVLJJWBZKRHZCT-GCNGWRMBSA-N. The full InChI is InChI=1S/C23H34O2S/c1-21(2,26)18-13-19(24)23(4)11-9-17-16(20(18)23)7-6-14-12-15(25-5)8-10-22(14,17)3/h6,12,16-18,20,26H,7-11,13H2,1-5H3/t16?,17?,18?,20?,22-,23+/m0/s1.
What are the key properties of (10R,13S)-3-methoxy-10,13-dimethyl-15-(2-sulfanylpropan-2-yl)-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-one?
(10R,13S)-3-methoxy-10,13-dimethyl-15-(2-sulfanylpropan-2-yl)-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-one has a molecular weight of 374.59 g/mol, XLogP of 5.59, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (10R,13S)-3-methoxy-10,13-dimethyl-15-(2-sulfanylpropan-2-yl)-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-one is sourced from PubChem (CID 87498601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).