(2S,3S,5S,8S,9S,10S,13S,14S,17Z)-2-ethoxy-17-ethylidene-10,13-dimethyl-3-sulfanyloxy-2,3,4,5,6,7,8,9,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-11-one

C23H36O3S — CID 130358756

IUPAC(2S,3S,5S,8S,9S,10S,13S,14S,17Z)-2-ethoxy-17-ethylidene-10,13-dimethyl-3-sulfanyloxy-2,3,4,5,6,7,8,9,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-11-one
SMILESC/C=C1/CC[C@H]2[C@@H]3CC[C@H]4C[C@H](OS)[C@@H](OCC)C[C@]4(C)[C@H]3C(=O)C[C@]12C
InChIInChI=1S/C23H36O3S/c1-5-14-8-10-17-16-9-7-15-11-19(26-27)20(25-6-2)13-23(15,4)21(16)18(24)12-22(14,17)3/h5,15-17,19-21,27H,6-13H2,1-4H3/b14-5-/t15-,16-,17-,19-,20-,21+,22+,23-/m0/s1
InChIKeyKCQRYUIJPQPUFW-VISUTAANSA-N
MW392.61 g/mol
LogP5.40
Rot. Bonds3

About (2S,3S,5S,8S,9S,10S,13S,14S,17Z)-2-ethoxy-17-ethylidene-10,13-dimethyl-3-sulfanyloxy-2,3,4,5,6,7,8,9,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-11-one

(2S,3S,5S,8S,9S,10S,13S,14S,17Z)-2-ethoxy-17-ethylidene-10,13-dimethyl-3-sulfanyloxy-2,3,4,5,6,7,8,9,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-11-one (PubChem CID 130358756) has the molecular formula C23H36O3S and a molecular weight of 392.61 g/mol. Its IUPAC name is (2S,3S,5S,8S,9S,10S,13S,14S,17Z)-2-ethoxy-17-ethylidene-10,13-dimethyl-3-sulfanyloxy-2,3,4,5,6,7,8,9,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-11-one.

Molecular Properties

Compound Name(2S,3S,5S,8S,9S,10S,13S,14S,17Z)-2-ethoxy-17-ethylidene-10,13-dimethyl-3-sulfanyloxy-2,3,4,5,6,7,8,9,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-11-one
PubChem CID130358756
Molecular FormulaC23H36O3S
Molecular Weight392.61 g/mol
Exact Mass392.24
IUPAC Name(2S,3S,5S,8S,9S,10S,13S,14S,17Z)-2-ethoxy-17-ethylidene-10,13-dimethyl-3-sulfanyloxy-2,3,4,5,6,7,8,9,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-11-one
SMILESC/C=C1/CC[C@H]2[C@@H]3CC[C@H]4C[C@H](OS)[C@@H](OCC)C[C@]4(C)[C@H]3C(=O)C[C@]12C
InChIInChI=1S/C23H36O3S/c1-5-14-8-10-17-16-9-7-15-11-19(26-27)20(25-6-2)13-23(15,4)21(16)18(24)12-22(14,17)3/h5,15-17,19-21,27H,6-13H2,1-4H3/b14-5-/t15-,16-,17-,19-,20-,21+,22+,23-/m0/s1
InChIKeyKCQRYUIJPQPUFW-VISUTAANSA-N
XLogP5.40
TPSA35.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.61
LogP ≤ 55.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (2S,3S,5S,8S,9S,10S,13S,14S,17Z)-2-ethoxy-17-ethylidene-10,13-dimethyl-3-sulfanyloxy-2,3,4,5,6,7,8,9,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-11-one with MolForge

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Related Compounds

(3S,5S,8S,9S,10S,13S,14S,17Z)-17-ethylidene-3-hydroxy-3,10,13-trimethyl-1,2,4,5,6,7,8,9,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-11-one
CID 142332574
2-ethoxy-10,13-dimethyl-2,3,4,5,6,7,8,9,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-11,17-dione
CID 144778612
(2S,3S,5S,8S,9S,10S,11R,13S,14S,17Z)-11-amino-2-ethoxy-17-ethylidene-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-ol
CID 12796479
(3R,5R,8S,9S,10S,13S,14S)-3-hydroxy-17-(2-hydroxyethylidene)-10,13-dimethyl-2,3,4,5,6,7,8,9,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-11-one
CID 154266224
(5S,8S,9S,10S,13S,14S,17Z)-17-(isocyanomethylidene)-10,13-dimethyl-2,3,4,5,6,7,8,9,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-11-one
CID 123544460
[(3S,5S,8R,9R,10S,13S,14R)-10,13-dimethyl-11,17-dioxo-2,3,4,5,6,7,8,9,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 124915281
[(3S,5S,8S,9R,10S,13S,14R,17Z)-17-ethylidene-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 124915080
[(5S,17E)-17-ethylidene-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 45043881
[(3S,5R,8R,9S,10S,13S,14S,17E)-17-ethylidene-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 99566192
[(3R,5S,8R,9S,10S,13S,14R,17E)-17-ethylidene-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 125027812
[(3R,5S,8R,9S,10S,13R,14R,17E)-17-ethylidene-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 125027815
[(3S,5S,8S,9R,10S,13R,14S,17E)-17-ethylidene-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 11867799

Frequently Asked Questions

What is the IUPAC name of (2S,3S,5S,8S,9S,10S,13S,14S,17Z)-2-ethoxy-17-ethylidene-10,13-dimethyl-3-sulfanyloxy-2,3,4,5,6,7,8,9,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-11-one?
The IUPAC name of (2S,3S,5S,8S,9S,10S,13S,14S,17Z)-2-ethoxy-17-ethylidene-10,13-dimethyl-3-sulfanyloxy-2,3,4,5,6,7,8,9,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-11-one (CID 130358756) is (2S,3S,5S,8S,9S,10S,13S,14S,17Z)-2-ethoxy-17-ethylidene-10,13-dimethyl-3-sulfanyloxy-2,3,4,5,6,7,8,9,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-11-one.
What is the SMILES notation for (2S,3S,5S,8S,9S,10S,13S,14S,17Z)-2-ethoxy-17-ethylidene-10,13-dimethyl-3-sulfanyloxy-2,3,4,5,6,7,8,9,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-11-one?
The canonical SMILES for (2S,3S,5S,8S,9S,10S,13S,14S,17Z)-2-ethoxy-17-ethylidene-10,13-dimethyl-3-sulfanyloxy-2,3,4,5,6,7,8,9,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-11-one is C/C=C1/CC[C@H]2[C@@H]3CC[C@H]4C[C@H](OS)[C@@H](OCC)C[C@]4(C)[C@H]3C(=O)C[C@]12C.
What is the InChIKey of (2S,3S,5S,8S,9S,10S,13S,14S,17Z)-2-ethoxy-17-ethylidene-10,13-dimethyl-3-sulfanyloxy-2,3,4,5,6,7,8,9,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-11-one?
The InChIKey is KCQRYUIJPQPUFW-VISUTAANSA-N. The full InChI is InChI=1S/C23H36O3S/c1-5-14-8-10-17-16-9-7-15-11-19(26-27)20(25-6-2)13-23(15,4)21(16)18(24)12-22(14,17)3/h5,15-17,19-21,27H,6-13H2,1-4H3/b14-5-/t15-,16-,17-,19-,20-,21+,22+,23-/m0/s1.
What are the key properties of (2S,3S,5S,8S,9S,10S,13S,14S,17Z)-2-ethoxy-17-ethylidene-10,13-dimethyl-3-sulfanyloxy-2,3,4,5,6,7,8,9,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-11-one?
(2S,3S,5S,8S,9S,10S,13S,14S,17Z)-2-ethoxy-17-ethylidene-10,13-dimethyl-3-sulfanyloxy-2,3,4,5,6,7,8,9,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-11-one has a molecular weight of 392.61 g/mol, XLogP of 5.40, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,5S,8S,9S,10S,13S,14S,17Z)-2-ethoxy-17-ethylidene-10,13-dimethyl-3-sulfanyloxy-2,3,4,5,6,7,8,9,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-11-one is sourced from PubChem (CID 130358756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).