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

C29H48N2O4 — CID 57367504

IUPAC[(8S,9S,10R,13S,14S,17R)-16-hydroxy-10,13-dimethyl-17-[(2R)-6-methyl-7-(2-oxohydrazinyl)heptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
SMILESCC(=O)OC1CC[C@@]2(C)C(=CC[C@H]3[C@@H]4CC(O)[C@H]([C@H](C)CCCC(C)CNN=O)[C@@]4(C)CC[C@@H]32)C1
InChIInChI=1S/C29H48N2O4/c1-18(17-30-31-34)7-6-8-19(2)27-26(33)16-25-23-10-9-21-15-22(35-20(3)32)11-13-28(21,4)24(23)12-14-29(25,27)5/h9,18-19,22-27,33H,6-8,10-17H2,1-5H3,(H,30,34)/t18?,19-,22?,23-,24+,25+,26?,27+,28+,29+/m1/s1
InChIKeyOSIKZVHTUFDSHH-HVQYZJBQSA-N
MW488.71 g/mol
LogP6.18
Rot. Bonds9

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

[(8S,9S,10R,13S,14S,17R)-16-hydroxy-10,13-dimethyl-17-[(2R)-6-methyl-7-(2-oxohydrazinyl)heptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate (PubChem CID 57367504) has the molecular formula C29H48N2O4 and a molecular weight of 488.71 g/mol. Its IUPAC name is [(8S,9S,10R,13S,14S,17R)-16-hydroxy-10,13-dimethyl-17-[(2R)-6-methyl-7-(2-oxohydrazinyl)heptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate.

Molecular Properties

Compound Name[(8S,9S,10R,13S,14S,17R)-16-hydroxy-10,13-dimethyl-17-[(2R)-6-methyl-7-(2-oxohydrazinyl)heptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
PubChem CID57367504
Molecular FormulaC29H48N2O4
Molecular Weight488.71 g/mol
Exact Mass488.36
IUPAC Name[(8S,9S,10R,13S,14S,17R)-16-hydroxy-10,13-dimethyl-17-[(2R)-6-methyl-7-(2-oxohydrazinyl)heptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
SMILESCC(=O)OC1CC[C@@]2(C)C(=CC[C@H]3[C@@H]4CC(O)[C@H]([C@H](C)CCCC(C)CNN=O)[C@@]4(C)CC[C@@H]32)C1
InChIInChI=1S/C29H48N2O4/c1-18(17-30-31-34)7-6-8-19(2)27-26(33)16-25-23-10-9-21-15-22(35-20(3)32)11-13-28(21,4)24(23)12-14-29(25,27)5/h9,18-19,22-27,33H,6-8,10-17H2,1-5H3,(H,30,34)/t18?,19-,22?,23-,24+,25+,26?,27+,28+,29+/m1/s1
InChIKeyOSIKZVHTUFDSHH-HVQYZJBQSA-N
XLogP6.18
TPSA87.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.71
LogP ≤ 56.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'N-nitroso', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze [(8S,9S,10R,13S,14S,17R)-16-hydroxy-10,13-dimethyl-17-[(2R)-6-methyl-7-(2-oxohydrazinyl)heptan-2-yl]-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,14R,16S,17R)-17-acetyl-16-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 11877480
[6-(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-methylheptyl] acetate
CID 634645
[(3S,8S,9S,10R,13S,14R,16S,17S)-17-[(2R,6R)-7-acetamido-6-methyl-3-oxoheptan-2-yl]-16-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 125113764
[(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
[(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
[(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
(3S,8S,9S,10R,13S,14S,16S,17R)-17-[(2S,6R)-7-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,16-diol
CID 169437905
[(2R,6R)-6-[(3S,8S,9S,10R,13S,14S,16S,17R)-3-[tert-butyl(dimethyl)silyl]oxy-16-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylheptyl] 2,2-dimethylpropanoate
CID 135011605
(3S,8S,9S,10R,13S,16S,17R)-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]phenanthrene-3,16-diol
CID 129224121
(3S,8S,9S,10R,13S,14S,16S,17R)-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]phenanthrene-3,16-diol
CID 57274845
[16-hydroxy-10,13-dimethyl-17-[1-(3-methyl-2,3,4,5-tetrahydropyridin-6-yl)ethyl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 539091
[(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

Frequently Asked Questions

What is the IUPAC name of [(8S,9S,10R,13S,14S,17R)-16-hydroxy-10,13-dimethyl-17-[(2R)-6-methyl-7-(2-oxohydrazinyl)heptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate?
The IUPAC name of [(8S,9S,10R,13S,14S,17R)-16-hydroxy-10,13-dimethyl-17-[(2R)-6-methyl-7-(2-oxohydrazinyl)heptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate (CID 57367504) is [(8S,9S,10R,13S,14S,17R)-16-hydroxy-10,13-dimethyl-17-[(2R)-6-methyl-7-(2-oxohydrazinyl)heptan-2-yl]-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 [(8S,9S,10R,13S,14S,17R)-16-hydroxy-10,13-dimethyl-17-[(2R)-6-methyl-7-(2-oxohydrazinyl)heptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate?
The canonical SMILES for [(8S,9S,10R,13S,14S,17R)-16-hydroxy-10,13-dimethyl-17-[(2R)-6-methyl-7-(2-oxohydrazinyl)heptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate is CC(=O)OC1CC[C@@]2(C)C(=CC[C@H]3[C@@H]4CC(O)[C@H]([C@H](C)CCCC(C)CNN=O)[C@@]4(C)CC[C@@H]32)C1.
What is the InChIKey of [(8S,9S,10R,13S,14S,17R)-16-hydroxy-10,13-dimethyl-17-[(2R)-6-methyl-7-(2-oxohydrazinyl)heptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate?
The InChIKey is OSIKZVHTUFDSHH-HVQYZJBQSA-N. The full InChI is InChI=1S/C29H48N2O4/c1-18(17-30-31-34)7-6-8-19(2)27-26(33)16-25-23-10-9-21-15-22(35-20(3)32)11-13-28(21,4)24(23)12-14-29(25,27)5/h9,18-19,22-27,33H,6-8,10-17H2,1-5H3,(H,30,34)/t18?,19-,22?,23-,24+,25+,26?,27+,28+,29+/m1/s1.
What are the key properties of [(8S,9S,10R,13S,14S,17R)-16-hydroxy-10,13-dimethyl-17-[(2R)-6-methyl-7-(2-oxohydrazinyl)heptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate?
[(8S,9S,10R,13S,14S,17R)-16-hydroxy-10,13-dimethyl-17-[(2R)-6-methyl-7-(2-oxohydrazinyl)heptan-2-yl]-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 488.71 g/mol, XLogP of 6.18, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(8S,9S,10R,13S,14S,17R)-16-hydroxy-10,13-dimethyl-17-[(2R)-6-methyl-7-(2-oxohydrazinyl)heptan-2-yl]-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 57367504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).