[(3S,5S,8R,9S,10S,13R,17R)-10,13-dimethyl-17-[(1S)-1-[(3R)-3-methyl-3,4-dihydro-2H-pyran-6-yl]ethyl]-12,16-dioxo-2,3,4,5,6,7,8,9,11,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate

C29H40O5 — CID 101255118

IUPAC[(3S,5S,8R,9S,10S,13R,17R)-10,13-dimethyl-17-[(1S)-1-[(3R)-3-methyl-3,4-dihydro-2H-pyran-6-yl]ethyl]-12,16-dioxo-2,3,4,5,6,7,8,9,11,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
SMILESCC(=O)O[C@H]1CC[C@@]2(C)[C@@H](CC[C@H]3C4=CC(=O)[C@H]([C@H](C)C5=CC[C@@H](C)CO5)[C@@]4(C)C(=O)C[C@@H]32)C1
InChIInChI=1S/C29H40O5/c1-16-6-9-25(33-15-16)17(2)27-24(31)13-23-21-8-7-19-12-20(34-18(3)30)10-11-28(19,4)22(21)14-26(32)29(23,27)5/h9,13,16-17,19-22,27H,6-8,10-12,14-15H2,1-5H3/t16-,17-,19+,20+,21-,22+,27+,28+,29-/m1/s1
InChIKeyXFEOBAHWPMHIGI-CWTHGWLWSA-N
MW468.63 g/mol
LogP5.43
Rot. Bonds3

About [(3S,5S,8R,9S,10S,13R,17R)-10,13-dimethyl-17-[(1S)-1-[(3R)-3-methyl-3,4-dihydro-2H-pyran-6-yl]ethyl]-12,16-dioxo-2,3,4,5,6,7,8,9,11,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate

[(3S,5S,8R,9S,10S,13R,17R)-10,13-dimethyl-17-[(1S)-1-[(3R)-3-methyl-3,4-dihydro-2H-pyran-6-yl]ethyl]-12,16-dioxo-2,3,4,5,6,7,8,9,11,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate (PubChem CID 101255118) has the molecular formula C29H40O5 and a molecular weight of 468.63 g/mol. Its IUPAC name is [(3S,5S,8R,9S,10S,13R,17R)-10,13-dimethyl-17-[(1S)-1-[(3R)-3-methyl-3,4-dihydro-2H-pyran-6-yl]ethyl]-12,16-dioxo-2,3,4,5,6,7,8,9,11,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate.

Molecular Properties

Compound Name[(3S,5S,8R,9S,10S,13R,17R)-10,13-dimethyl-17-[(1S)-1-[(3R)-3-methyl-3,4-dihydro-2H-pyran-6-yl]ethyl]-12,16-dioxo-2,3,4,5,6,7,8,9,11,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
PubChem CID101255118
Molecular FormulaC29H40O5
Molecular Weight468.63 g/mol
Exact Mass468.29
IUPAC Name[(3S,5S,8R,9S,10S,13R,17R)-10,13-dimethyl-17-[(1S)-1-[(3R)-3-methyl-3,4-dihydro-2H-pyran-6-yl]ethyl]-12,16-dioxo-2,3,4,5,6,7,8,9,11,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
SMILESCC(=O)O[C@H]1CC[C@@]2(C)[C@@H](CC[C@H]3C4=CC(=O)[C@H]([C@H](C)C5=CC[C@@H](C)CO5)[C@@]4(C)C(=O)C[C@@H]32)C1
InChIInChI=1S/C29H40O5/c1-16-6-9-25(33-15-16)17(2)27-24(31)13-23-21-8-7-19-12-20(34-18(3)30)10-11-28(19,4)22(21)14-26(32)29(23,27)5/h9,13,16-17,19-22,27H,6-8,10-12,14-15H2,1-5H3/t16-,17-,19+,20+,21-,22+,27+,28+,29-/m1/s1
InChIKeyXFEOBAHWPMHIGI-CWTHGWLWSA-N
XLogP5.43
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.63
LogP ≤ 55.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [(3S,5S,8R,9S,10S,13R,17R)-10,13-dimethyl-17-[(1S)-1-[(3R)-3-methyl-3,4-dihydro-2H-pyran-6-yl]ethyl]-12,16-dioxo-2,3,4,5,6,7,8,9,11,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate 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

[(3R,5R,8S,9R,10R,13S,17R)-10,13-dimethyl-17-[(3R)-5-oxooxolan-3-yl]-2,3,4,5,6,7,8,9,11,12,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 125125299
(10,13-dimethyl-17-oxo-1,2,3,4,5,6,7,8,9,11,12,16-dodecahydrocyclopenta[a]phenanthren-3-yl) acetate
CID 627353
[(3S,5R,8R,9S,10S,13R,17R)-10,13-dimethyl-17-[(3R)-2-oxooxolan-3-yl]-2,3,4,5,6,7,8,9,11,12,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 131878459
methyl (4R)-4-[(3R,5R,8R,9S,10S,12S,13R,17R)-3,12-diacetyloxy-10,13-dimethyl-16-oxo-1,2,3,4,5,6,7,8,9,11,12,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pentanoate
CID 46830448
(17-acetyl-10,13-dimethyl-12-oxo-1,2,3,4,5,6,7,8,9,11,14,15-dodecahydrocyclopenta[a]phenanthren-3-yl) acetate
CID 4521655
[(1R,4S,5'R,6R,7S,8R,9R,12S,13S,16S,18S)-9-(hydroxymethyl)-5',7,13-trimethyl-10-oxospiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-2-ene-6,2'-oxane]-16-yl] acetate
CID 101262413
[(3S,5R,8R,9S,10S,13S,14S,17R)-10,13-dimethyl-12-oxo-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 13091675
[(8R,9S,10S,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 22296132
[(3S,5R,8R,9S,10S,13S,14S,16S,17R)-17-[(1S)-1-[(3S)-5-acetyl-3-methyl-3,4-dihydro-2H-pyran-6-yl]ethyl]-16-acetyloxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 11353256
[(3R,8R,10S,13S)-10,13-dimethyl-17-oxo-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 154991397
[(3S,5R,8R,9S,10S,13R,14R)-17-acetyloxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 11868208
[(3R,5S,8S,10S,13S,14S,17R)-17-acetyl-10,13-dimethyl-2,3,4,5,6,7,8,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 125031824

Frequently Asked Questions

What is the IUPAC name of [(3S,5S,8R,9S,10S,13R,17R)-10,13-dimethyl-17-[(1S)-1-[(3R)-3-methyl-3,4-dihydro-2H-pyran-6-yl]ethyl]-12,16-dioxo-2,3,4,5,6,7,8,9,11,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate?
The IUPAC name of [(3S,5S,8R,9S,10S,13R,17R)-10,13-dimethyl-17-[(1S)-1-[(3R)-3-methyl-3,4-dihydro-2H-pyran-6-yl]ethyl]-12,16-dioxo-2,3,4,5,6,7,8,9,11,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate (CID 101255118) is [(3S,5S,8R,9S,10S,13R,17R)-10,13-dimethyl-17-[(1S)-1-[(3R)-3-methyl-3,4-dihydro-2H-pyran-6-yl]ethyl]-12,16-dioxo-2,3,4,5,6,7,8,9,11,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate.
What is the SMILES notation for [(3S,5S,8R,9S,10S,13R,17R)-10,13-dimethyl-17-[(1S)-1-[(3R)-3-methyl-3,4-dihydro-2H-pyran-6-yl]ethyl]-12,16-dioxo-2,3,4,5,6,7,8,9,11,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate?
The canonical SMILES for [(3S,5S,8R,9S,10S,13R,17R)-10,13-dimethyl-17-[(1S)-1-[(3R)-3-methyl-3,4-dihydro-2H-pyran-6-yl]ethyl]-12,16-dioxo-2,3,4,5,6,7,8,9,11,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate is CC(=O)O[C@H]1CC[C@@]2(C)[C@@H](CC[C@H]3C4=CC(=O)[C@H]([C@H](C)C5=CC[C@@H](C)CO5)[C@@]4(C)C(=O)C[C@@H]32)C1.
What is the InChIKey of [(3S,5S,8R,9S,10S,13R,17R)-10,13-dimethyl-17-[(1S)-1-[(3R)-3-methyl-3,4-dihydro-2H-pyran-6-yl]ethyl]-12,16-dioxo-2,3,4,5,6,7,8,9,11,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate?
The InChIKey is XFEOBAHWPMHIGI-CWTHGWLWSA-N. The full InChI is InChI=1S/C29H40O5/c1-16-6-9-25(33-15-16)17(2)27-24(31)13-23-21-8-7-19-12-20(34-18(3)30)10-11-28(19,4)22(21)14-26(32)29(23,27)5/h9,13,16-17,19-22,27H,6-8,10-12,14-15H2,1-5H3/t16-,17-,19+,20+,21-,22+,27+,28+,29-/m1/s1.
What are the key properties of [(3S,5S,8R,9S,10S,13R,17R)-10,13-dimethyl-17-[(1S)-1-[(3R)-3-methyl-3,4-dihydro-2H-pyran-6-yl]ethyl]-12,16-dioxo-2,3,4,5,6,7,8,9,11,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate?
[(3S,5S,8R,9S,10S,13R,17R)-10,13-dimethyl-17-[(1S)-1-[(3R)-3-methyl-3,4-dihydro-2H-pyran-6-yl]ethyl]-12,16-dioxo-2,3,4,5,6,7,8,9,11,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate has a molecular weight of 468.63 g/mol, XLogP of 5.43, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,5S,8R,9S,10S,13R,17R)-10,13-dimethyl-17-[(1S)-1-[(3R)-3-methyl-3,4-dihydro-2H-pyran-6-yl]ethyl]-12,16-dioxo-2,3,4,5,6,7,8,9,11,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate is sourced from PubChem (CID 101255118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).