[(3S,8S,9S,10R,13S,14S,17S)-17-[(2R,3R)-2,3-dihydroxy-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate

C29H48O4 — CID 10885030

IUPAC[(3S,8S,9S,10R,13S,14S,17S)-17-[(2R,3R)-2,3-dihydroxy-6-methylheptan-2-yl]-10,13-dimethyl-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]([C@@](C)(O)[C@H](O)CCC(C)C)[C@@]4(C)CC[C@@H]32)C1
InChIInChI=1S/C29H48O4/c1-18(2)7-12-26(31)29(6,32)25-11-10-23-22-9-8-20-17-21(33-19(3)30)13-15-27(20,4)24(22)14-16-28(23,25)5/h8,18,21-26,31-32H,7,9-17H2,1-6H3/t21-,22-,23-,24-,25-,26+,27-,28-,29+/m0/s1
InChIKeyOQYHHYIUJACVPJ-WULHNXAHSA-N
MW460.70 g/mol
LogP6.05
Rot. Bonds6

About [(3S,8S,9S,10R,13S,14S,17S)-17-[(2R,3R)-2,3-dihydroxy-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate

[(3S,8S,9S,10R,13S,14S,17S)-17-[(2R,3R)-2,3-dihydroxy-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate (PubChem CID 10885030) has the molecular formula C29H48O4 and a molecular weight of 460.70 g/mol. Its IUPAC name is [(3S,8S,9S,10R,13S,14S,17S)-17-[(2R,3R)-2,3-dihydroxy-6-methylheptan-2-yl]-10,13-dimethyl-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,8S,9S,10R,13S,14S,17S)-17-[(2R,3R)-2,3-dihydroxy-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
PubChem CID10885030
Molecular FormulaC29H48O4
Molecular Weight460.70 g/mol
Exact Mass460.36
IUPAC Name[(3S,8S,9S,10R,13S,14S,17S)-17-[(2R,3R)-2,3-dihydroxy-6-methylheptan-2-yl]-10,13-dimethyl-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]([C@@](C)(O)[C@H](O)CCC(C)C)[C@@]4(C)CC[C@@H]32)C1
InChIInChI=1S/C29H48O4/c1-18(2)7-12-26(31)29(6,32)25-11-10-23-22-9-8-20-17-21(33-19(3)30)13-15-27(20,4)24(22)14-16-28(23,25)5/h8,18,21-26,31-32H,7,9-17H2,1-6H3/t21-,22-,23-,24-,25-,26+,27-,28-,29+/m0/s1
InChIKeyOQYHHYIUJACVPJ-WULHNXAHSA-N
XLogP6.05
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.70
LogP ≤ 56.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [(3S,8S,9S,10R,13S,14S,17S)-17-[(2R,3R)-2,3-dihydroxy-6-methylheptan-2-yl]-10,13-dimethyl-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,8S,9S,10R,13S,14S,17S)-17-(2-hydroxy-6-methylheptan-2-yl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 101410413
2-(3-acetyloxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl)-2-hydroxypropanoic acid
CID 23266121
[(3R,8S,9S,10R,13S,14S,17R)-17-[(2S,3R)-3-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 99600673
[(2R)-2-[(3S,8S,9S,10R,13S,14S,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]-2-hydroxypropyl] acetate
CID 7099964
[(3S,8S,9S,10R,13S,14S,17S)-17-[1,1-bis(ethylsulfanyl)ethyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 14702627
[(10R,13R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 167169582
[(3R,8S,9S,10R,13R,14R,17S)-10,13-dimethyl-17-[(2S)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 124900534
[(3S,10R,13R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 6427285
[(3R,8S,9S,10R,13S,14S,17R)-10,13-dimethyl-17-[(Z)-6-methylhept-2-en-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 71315304
[10,13-dimethyl-17-[(E)-6-methylhept-2-en-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 167996248
[(3S,8S,9S,10R,13S,14S,17R)-10,13-dimethyl-17-[(2S)-6-methyl-3-oxoheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 99572172
sodium;boranuide;[(8S,9S,10R,13S,14S,17S)-17-(1-hydroxyethyl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 173298599

Frequently Asked Questions

What is the IUPAC name of [(3S,8S,9S,10R,13S,14S,17S)-17-[(2R,3R)-2,3-dihydroxy-6-methylheptan-2-yl]-10,13-dimethyl-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,8S,9S,10R,13S,14S,17S)-17-[(2R,3R)-2,3-dihydroxy-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate (CID 10885030) is [(3S,8S,9S,10R,13S,14S,17S)-17-[(2R,3R)-2,3-dihydroxy-6-methylheptan-2-yl]-10,13-dimethyl-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,8S,9S,10R,13S,14S,17S)-17-[(2R,3R)-2,3-dihydroxy-6-methylheptan-2-yl]-10,13-dimethyl-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,8S,9S,10R,13S,14S,17S)-17-[(2R,3R)-2,3-dihydroxy-6-methylheptan-2-yl]-10,13-dimethyl-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]([C@@](C)(O)[C@H](O)CCC(C)C)[C@@]4(C)CC[C@@H]32)C1.
What is the InChIKey of [(3S,8S,9S,10R,13S,14S,17S)-17-[(2R,3R)-2,3-dihydroxy-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate?
The InChIKey is OQYHHYIUJACVPJ-WULHNXAHSA-N. The full InChI is InChI=1S/C29H48O4/c1-18(2)7-12-26(31)29(6,32)25-11-10-23-22-9-8-20-17-21(33-19(3)30)13-15-27(20,4)24(22)14-16-28(23,25)5/h8,18,21-26,31-32H,7,9-17H2,1-6H3/t21-,22-,23-,24-,25-,26+,27-,28-,29+/m0/s1.
What are the key properties of [(3S,8S,9S,10R,13S,14S,17S)-17-[(2R,3R)-2,3-dihydroxy-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate?
[(3S,8S,9S,10R,13S,14S,17S)-17-[(2R,3R)-2,3-dihydroxy-6-methylheptan-2-yl]-10,13-dimethyl-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 460.70 g/mol, XLogP of 6.05, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,8S,9S,10R,13S,14S,17S)-17-[(2R,3R)-2,3-dihydroxy-6-methylheptan-2-yl]-10,13-dimethyl-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 10885030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).