[(8S,9S,10R,13S,14S,17R)-11-hydroxy-6,10,13-trimethyl-3-oxo-17-(2-pentoxyacetyl)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl] 2-methylsulfanylacetate

C30H44O6S — CID 70476301

IUPAC[(8S,9S,10R,13S,14S,17R)-11-hydroxy-6,10,13-trimethyl-3-oxo-17-(2-pentoxyacetyl)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl] 2-methylsulfanylacetate
SMILESCCCCCOCC(=O)[C@@]1(OC(=O)CSC)CC[C@H]2[C@@H]3CC(C)C4=CC(=O)C=C[C@]4(C)[C@H]3C(O)C[C@@]21C
InChIInChI=1S/C30H44O6S/c1-6-7-8-13-35-17-25(33)30(36-26(34)18-37-5)12-10-22-21-14-19(2)23-15-20(31)9-11-28(23,3)27(21)24(32)16-29(22,30)4/h9,11,15,19,21-22,24,27,32H,6-8,10,12-14,16-18H2,1-5H3/t19?,21-,22-,24?,27+,28-,29-,30-/m0/s1
InChIKeyRVACWMNKRJAFHR-LPXAEGKMSA-N
MW532.74 g/mol
LogP4.93
Rot. Bonds10

About [(8S,9S,10R,13S,14S,17R)-11-hydroxy-6,10,13-trimethyl-3-oxo-17-(2-pentoxyacetyl)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl] 2-methylsulfanylacetate

[(8S,9S,10R,13S,14S,17R)-11-hydroxy-6,10,13-trimethyl-3-oxo-17-(2-pentoxyacetyl)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl] 2-methylsulfanylacetate (PubChem CID 70476301) has the molecular formula C30H44O6S and a molecular weight of 532.74 g/mol. Its IUPAC name is [(8S,9S,10R,13S,14S,17R)-11-hydroxy-6,10,13-trimethyl-3-oxo-17-(2-pentoxyacetyl)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl] 2-methylsulfanylacetate.

Molecular Properties

Compound Name[(8S,9S,10R,13S,14S,17R)-11-hydroxy-6,10,13-trimethyl-3-oxo-17-(2-pentoxyacetyl)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl] 2-methylsulfanylacetate
PubChem CID70476301
Molecular FormulaC30H44O6S
Molecular Weight532.74 g/mol
Exact Mass532.29
IUPAC Name[(8S,9S,10R,13S,14S,17R)-11-hydroxy-6,10,13-trimethyl-3-oxo-17-(2-pentoxyacetyl)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl] 2-methylsulfanylacetate
SMILESCCCCCOCC(=O)[C@@]1(OC(=O)CSC)CC[C@H]2[C@@H]3CC(C)C4=CC(=O)C=C[C@]4(C)[C@H]3C(O)C[C@@]21C
InChIInChI=1S/C30H44O6S/c1-6-7-8-13-35-17-25(33)30(36-26(34)18-37-5)12-10-22-21-14-19(2)23-15-20(31)9-11-28(23,3)27(21)24(32)16-29(22,30)4/h9,11,15,19,21-22,24,27,32H,6-8,10,12-14,16-18H2,1-5H3/t19?,21-,22-,24?,27+,28-,29-,30-/m0/s1
InChIKeyRVACWMNKRJAFHR-LPXAEGKMSA-N
XLogP4.93
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.74
LogP ≤ 54.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [(8S,9S,10R,13S,14S,17R)-11-hydroxy-6,10,13-trimethyl-3-oxo-17-(2-pentoxyacetyl)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl] 2-methylsulfanylacetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(8S,9S,10R,13S,14S,17R)-11-hydroxy-6,10,13-trimethyl-17-[2-(2-methylsulfanylacetyl)oxyacetyl]-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl] 2-methylpropanoate
CID 70468875
[2-[(8S,9S,10R,13S,14S,17R)-11-hydroxy-6,10,13-trimethyl-17-(2-methylpropanoyloxy)-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] butanoate
CID 70469568
[(6S,8S,9S,10R,13S,14S,17R)-6-fluoro-11-hydroxy-10,13-dimethyl-17-[2-(2-methylpropoxycarbonyloxy)acetyl]-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl] pentyl carbonate
CID 22813657
[2-[(6S,8S,9S,10R,13S,14S,17R)-6-fluoro-11-hydroxy-10,13-dimethyl-3-oxo-17-pentoxycarbonyloxy-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] cyclopropanecarboxylate
CID 22813655
[(8S,9S,10R,13S,14S,17R)-11-hydroxy-17-(2-hydroxyacetyl)-6,10,13-trimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl] benzoate
CID 70468907
(6S,9S,11S,14S,17R)-11,17-dihydroxy-17-(2-methoxyacetyl)-6,10,13-trimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one
CID 144639259
(6S,8S,9S,10R,11S,13S,14S,17R)-11-hydroxy-17-methoxy-6,10,13-trimethyl-17-penta-3,4-dienoyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one
CID 59810730
(6S,8S,9S,10R,11R,13R,14R,17S)-11,17-dihydroxy-17-(2-hydroxyacetyl)-6,10,13-trimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one
CID 24867268
(6S,8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-6,10,13-trimethyl-17-(2-propan-2-yloxyacetyl)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one
CID 70948137
[(6S,8S,9S,10R,13S,14S,17R)-17-(2-ethoxycarbonyloxyacetyl)-6-fluoro-11-hydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl] propyl carbonate
CID 22813670
[2-[(6S,8S,9S,10R,13S,14S,17R)-6-fluoro-11-hydroxy-10,13-dimethyl-3-oxo-17-propoxycarbonyloxy-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] methyl carbonate
CID 22813674
[2-[(6S,8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-6,10,13-trimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 2-methoxyacetate
CID 13135583

Frequently Asked Questions

What is the IUPAC name of [(8S,9S,10R,13S,14S,17R)-11-hydroxy-6,10,13-trimethyl-3-oxo-17-(2-pentoxyacetyl)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl] 2-methylsulfanylacetate?
The IUPAC name of [(8S,9S,10R,13S,14S,17R)-11-hydroxy-6,10,13-trimethyl-3-oxo-17-(2-pentoxyacetyl)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl] 2-methylsulfanylacetate (CID 70476301) is [(8S,9S,10R,13S,14S,17R)-11-hydroxy-6,10,13-trimethyl-3-oxo-17-(2-pentoxyacetyl)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl] 2-methylsulfanylacetate.
What is the SMILES notation for [(8S,9S,10R,13S,14S,17R)-11-hydroxy-6,10,13-trimethyl-3-oxo-17-(2-pentoxyacetyl)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl] 2-methylsulfanylacetate?
The canonical SMILES for [(8S,9S,10R,13S,14S,17R)-11-hydroxy-6,10,13-trimethyl-3-oxo-17-(2-pentoxyacetyl)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl] 2-methylsulfanylacetate is CCCCCOCC(=O)[C@@]1(OC(=O)CSC)CC[C@H]2[C@@H]3CC(C)C4=CC(=O)C=C[C@]4(C)[C@H]3C(O)C[C@@]21C.
What is the InChIKey of [(8S,9S,10R,13S,14S,17R)-11-hydroxy-6,10,13-trimethyl-3-oxo-17-(2-pentoxyacetyl)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl] 2-methylsulfanylacetate?
The InChIKey is RVACWMNKRJAFHR-LPXAEGKMSA-N. The full InChI is InChI=1S/C30H44O6S/c1-6-7-8-13-35-17-25(33)30(36-26(34)18-37-5)12-10-22-21-14-19(2)23-15-20(31)9-11-28(23,3)27(21)24(32)16-29(22,30)4/h9,11,15,19,21-22,24,27,32H,6-8,10,12-14,16-18H2,1-5H3/t19?,21-,22-,24?,27+,28-,29-,30-/m0/s1.
What are the key properties of [(8S,9S,10R,13S,14S,17R)-11-hydroxy-6,10,13-trimethyl-3-oxo-17-(2-pentoxyacetyl)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl] 2-methylsulfanylacetate?
[(8S,9S,10R,13S,14S,17R)-11-hydroxy-6,10,13-trimethyl-3-oxo-17-(2-pentoxyacetyl)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl] 2-methylsulfanylacetate has a molecular weight of 532.74 g/mol, XLogP of 4.93, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(8S,9S,10R,13S,14S,17R)-11-hydroxy-6,10,13-trimethyl-3-oxo-17-(2-pentoxyacetyl)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl] 2-methylsulfanylacetate is sourced from PubChem (CID 70476301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).