[(3S,10R,13S)-3-methoxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-yl] benzoate

C27H34O3 — CID 177275614

IUPAC[(3S,10R,13S)-3-methoxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-yl] benzoate
SMILESCO[C@H]1CC[C@@]2(C)C(=CCC3C2CC[C@]2(C)C(OC(=O)c4ccccc4)=CCC32)C1
InChIInChI=1S/C27H34O3/c1-26-15-13-20(29-3)17-19(26)9-10-21-22-11-12-24(27(22,2)16-14-23(21)26)30-25(28)18-7-5-4-6-8-18/h4-9,12,20-23H,10-11,13-17H2,1-3H3/t20-,21?,22?,23?,26-,27-/m0/s1
InChIKeyPNYYANAIMFFBNW-PVZVGWETSA-N
MW406.57 g/mol
LogP6.32
Rot. Bonds3

About [(3S,10R,13S)-3-methoxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-yl] benzoate

[(3S,10R,13S)-3-methoxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-yl] benzoate (PubChem CID 177275614) has the molecular formula C27H34O3 and a molecular weight of 406.57 g/mol. Its IUPAC name is [(3S,10R,13S)-3-methoxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-yl] benzoate.

Molecular Properties

Compound Name[(3S,10R,13S)-3-methoxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-yl] benzoate
PubChem CID177275614
Molecular FormulaC27H34O3
Molecular Weight406.57 g/mol
Exact Mass406.25
IUPAC Name[(3S,10R,13S)-3-methoxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-yl] benzoate
SMILESCO[C@H]1CC[C@@]2(C)C(=CCC3C2CC[C@]2(C)C(OC(=O)c4ccccc4)=CCC32)C1
InChIInChI=1S/C27H34O3/c1-26-15-13-20(29-3)17-19(26)9-10-21-22-11-12-24(27(22,2)16-14-23(21)26)30-25(28)18-7-5-4-6-8-18/h4-9,12,20-23H,10-11,13-17H2,1-3H3/t20-,21?,22?,23?,26-,27-/m0/s1
InChIKeyPNYYANAIMFFBNW-PVZVGWETSA-N
XLogP6.32
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.57
LogP ≤ 56.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[(10R,13S)-3-methoxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-yl] trifluoromethanesulfonate
CID 121403655
[(3R,8R,9R,10R,13S,14R)-17-benzoyl-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 11871974
[(10S,13R)-17-benzoyloxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] benzoate
CID 133269474
[(3S,8R,9S,10R,13S,14S,17S)-17-benzoyloxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] benzoate
CID 28816264
[(10R,13S,17E)-17-hydroxyimino-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] benzoate
CID 59576731
[(3S,8S,9R,10R,13R,14R,17S)-17-acetyloxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] benzoate
CID 124897789
[(3S,8S,9S,10R,13S,14R,17S)-3-acetyloxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] benzoate
CID 163335533
[(3S,8S,9R,10R,13S,14R,17S)-3-acetyloxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] benzoate
CID 124746044
1-[(13S,17S)-3-methoxy-10,13,17-trimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]ethanone
CID 130253869
(3S,10R,13S)-3-methoxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one
CID 70857153
(3S,8S,9S,10R,13R,14S,16R)-3-methoxy-10,13,16-trimethyl-1,2,3,4,7,8,9,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthren-16-ol
CID 99575390
17-hydroxy-3-methoxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthren-16-one
CID 3580302

Frequently Asked Questions

What is the IUPAC name of [(3S,10R,13S)-3-methoxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-yl] benzoate?
The IUPAC name of [(3S,10R,13S)-3-methoxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-yl] benzoate (CID 177275614) is [(3S,10R,13S)-3-methoxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-yl] benzoate.
What is the SMILES notation for [(3S,10R,13S)-3-methoxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-yl] benzoate?
The canonical SMILES for [(3S,10R,13S)-3-methoxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-yl] benzoate is CO[C@H]1CC[C@@]2(C)C(=CCC3C2CC[C@]2(C)C(OC(=O)c4ccccc4)=CCC32)C1.
What is the InChIKey of [(3S,10R,13S)-3-methoxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-yl] benzoate?
The InChIKey is PNYYANAIMFFBNW-PVZVGWETSA-N. The full InChI is InChI=1S/C27H34O3/c1-26-15-13-20(29-3)17-19(26)9-10-21-22-11-12-24(27(22,2)16-14-23(21)26)30-25(28)18-7-5-4-6-8-18/h4-9,12,20-23H,10-11,13-17H2,1-3H3/t20-,21?,22?,23?,26-,27-/m0/s1.
What are the key properties of [(3S,10R,13S)-3-methoxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-yl] benzoate?
[(3S,10R,13S)-3-methoxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-yl] benzoate has a molecular weight of 406.57 g/mol, XLogP of 6.32, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,10R,13S)-3-methoxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-yl] benzoate is sourced from PubChem (CID 177275614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).