[(3S,8R,9S,10R,13S,14S,17R)-10,13-dimethyl-17-pyridin-2-ylsulfanyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate

C26H35NO2S — CID 10502511

IUPAC[(3S,8R,9S,10R,13S,14S,17R)-10,13-dimethyl-17-pyridin-2-ylsulfanyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
SMILESCC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@H]3[C@@H]4CC[C@@H](Sc5ccccn5)[C@@]4(C)CC[C@@H]32)C1
InChIInChI=1S/C26H35NO2S/c1-17(28)29-19-11-13-25(2)18(16-19)7-8-20-21-9-10-23(26(21,3)14-12-22(20)25)30-24-6-4-5-15-27-24/h4-7,15,19-23H,8-14,16H2,1-3H3/t19-,20-,21-,22-,23+,25-,26-/m0/s1
InChIKeyBUHAGKFNTVHNEC-AMKJHPCNSA-N
MW425.64 g/mol
LogP6.44
Rot. Bonds3

About [(3S,8R,9S,10R,13S,14S,17R)-10,13-dimethyl-17-pyridin-2-ylsulfanyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate

[(3S,8R,9S,10R,13S,14S,17R)-10,13-dimethyl-17-pyridin-2-ylsulfanyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate (PubChem CID 10502511) has the molecular formula C26H35NO2S and a molecular weight of 425.64 g/mol. Its IUPAC name is [(3S,8R,9S,10R,13S,14S,17R)-10,13-dimethyl-17-pyridin-2-ylsulfanyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate.

Molecular Properties

Compound Name[(3S,8R,9S,10R,13S,14S,17R)-10,13-dimethyl-17-pyridin-2-ylsulfanyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
PubChem CID10502511
Molecular FormulaC26H35NO2S
Molecular Weight425.64 g/mol
Exact Mass425.24
IUPAC Name[(3S,8R,9S,10R,13S,14S,17R)-10,13-dimethyl-17-pyridin-2-ylsulfanyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
SMILESCC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@H]3[C@@H]4CC[C@@H](Sc5ccccn5)[C@@]4(C)CC[C@@H]32)C1
InChIInChI=1S/C26H35NO2S/c1-17(28)29-19-11-13-25(2)18(16-19)7-8-20-21-9-10-23(26(21,3)14-12-22(20)25)30-24-6-4-5-15-27-24/h4-7,15,19-23H,8-14,16H2,1-3H3/t19-,20-,21-,22-,23+,25-,26-/m0/s1
InChIKeyBUHAGKFNTVHNEC-AMKJHPCNSA-N
XLogP6.44
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.64
LogP ≤ 56.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [(3S,8R,9S,10R,13S,14S,17R)-10,13-dimethyl-17-pyridin-2-ylsulfanyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate with MolForge

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Related Compounds

[(3S,8R,9S,10R,13S,14S,17S)-10,13-dimethyl-17-phenoxy-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 99572891
[(3S,8R,9S,10R,13R,14S,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] acetate
CID 91873443
[(10R,13S)-17-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 154522879
[(3S,8R,9S,10R,13S,14S,17R)-17-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 14320349
(10,13,17-trimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl) acetate
CID 13275729
[(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
(3R,8R,9R,10R,13S,14R,17R)-3-acetyloxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-17-carboxylic acid
CID 124757666
[(8S,12R,15S)-8,12-dimethyl-6-oxapentacyclo[9.8.0.02,8.05,7.012,17]nonadec-17-en-15-yl] acetate
CID 143189896
[(3S,8R,9R,10R,13R,14R,17R)-17-(3H-diazirine-3-carbonyl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 124915015
[(3R,8S,9S,10R,13S,14S,17R)-17-cyano-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 11875230
[(8R,9R,10R,13S,14S)-17-cyclopropyloxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 67896756

Frequently Asked Questions

What is the IUPAC name of [(3S,8R,9S,10R,13S,14S,17R)-10,13-dimethyl-17-pyridin-2-ylsulfanyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate?
The IUPAC name of [(3S,8R,9S,10R,13S,14S,17R)-10,13-dimethyl-17-pyridin-2-ylsulfanyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate (CID 10502511) is [(3S,8R,9S,10R,13S,14S,17R)-10,13-dimethyl-17-pyridin-2-ylsulfanyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate.
What is the SMILES notation for [(3S,8R,9S,10R,13S,14S,17R)-10,13-dimethyl-17-pyridin-2-ylsulfanyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate?
The canonical SMILES for [(3S,8R,9S,10R,13S,14S,17R)-10,13-dimethyl-17-pyridin-2-ylsulfanyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate is CC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@H]3[C@@H]4CC[C@@H](Sc5ccccn5)[C@@]4(C)CC[C@@H]32)C1.
What is the InChIKey of [(3S,8R,9S,10R,13S,14S,17R)-10,13-dimethyl-17-pyridin-2-ylsulfanyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate?
The InChIKey is BUHAGKFNTVHNEC-AMKJHPCNSA-N. The full InChI is InChI=1S/C26H35NO2S/c1-17(28)29-19-11-13-25(2)18(16-19)7-8-20-21-9-10-23(26(21,3)14-12-22(20)25)30-24-6-4-5-15-27-24/h4-7,15,19-23H,8-14,16H2,1-3H3/t19-,20-,21-,22-,23+,25-,26-/m0/s1.
What are the key properties of [(3S,8R,9S,10R,13S,14S,17R)-10,13-dimethyl-17-pyridin-2-ylsulfanyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate?
[(3S,8R,9S,10R,13S,14S,17R)-10,13-dimethyl-17-pyridin-2-ylsulfanyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate has a molecular weight of 425.64 g/mol, XLogP of 6.44, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,8R,9S,10R,13S,14S,17R)-10,13-dimethyl-17-pyridin-2-ylsulfanyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate is sourced from PubChem (CID 10502511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).