[(3R,8R,9R,10S,13S,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] 2-[(2-methoxyacetyl)amino]-4-methylpentanoate

C36H61NO4 — CID 90381382

IUPAC[(3R,8R,9R,10S,13S,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] 2-[(2-methoxyacetyl)amino]-4-methylpentanoate
SMILESCOCC(=O)NC(CC(C)C)C(=O)O[C@@H]1CC[C@]2(C)C(=CC[C@@H]3[C@H]4CC[C@@H]([C@@H](C)CCCC(C)C)[C@]4(C)CC[C@H]32)C1
InChIInChI=1S/C36H61NO4/c1-23(2)10-9-11-25(5)29-14-15-30-28-13-12-26-21-27(16-18-35(26,6)31(28)17-19-36(29,30)7)41-34(39)32(20-24(3)4)37-33(38)22-40-8/h12,23-25,27-32H,9-11,13-22H2,1-8H3,(H,37,38)/t25-,27+,28+,29-,30+,31+,32?,35+,36-/m0/s1
InChIKeyVDASQAXFAQHRDI-GUOPBBBFSA-N
MW571.89 g/mol
LogP8.12
Rot. Bonds12

About [(3R,8R,9R,10S,13S,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] 2-[(2-methoxyacetyl)amino]-4-methylpentanoate

[(3R,8R,9R,10S,13S,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] 2-[(2-methoxyacetyl)amino]-4-methylpentanoate (PubChem CID 90381382) has the molecular formula C36H61NO4 and a molecular weight of 571.89 g/mol. Its IUPAC name is [(3R,8R,9R,10S,13S,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] 2-[(2-methoxyacetyl)amino]-4-methylpentanoate.

Molecular Properties

Compound Name[(3R,8R,9R,10S,13S,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] 2-[(2-methoxyacetyl)amino]-4-methylpentanoate
PubChem CID90381382
Molecular FormulaC36H61NO4
Molecular Weight571.89 g/mol
Exact Mass571.46
IUPAC Name[(3R,8R,9R,10S,13S,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] 2-[(2-methoxyacetyl)amino]-4-methylpentanoate
SMILESCOCC(=O)NC(CC(C)C)C(=O)O[C@@H]1CC[C@]2(C)C(=CC[C@@H]3[C@H]4CC[C@@H]([C@@H](C)CCCC(C)C)[C@]4(C)CC[C@H]32)C1
InChIInChI=1S/C36H61NO4/c1-23(2)10-9-11-25(5)29-14-15-30-28-13-12-26-21-27(16-18-35(26,6)31(28)17-19-36(29,30)7)41-34(39)32(20-24(3)4)37-33(38)22-40-8/h12,23-25,27-32H,9-11,13-22H2,1-8H3,(H,37,38)/t25-,27+,28+,29-,30+,31+,32?,35+,36-/m0/s1
InChIKeyVDASQAXFAQHRDI-GUOPBBBFSA-N
XLogP8.12
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.89
LogP ≤ 58.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [(3R,8R,9R,10S,13S,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] 2-[(2-methoxyacetyl)amino]-4-methylpentanoate with MolForge

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Related Compounds

[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] 2-aminopropanoate
CID 166170877
[(3S,8S,9S,10R,13R,14S,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]phenanthren-3-yl] (2R)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-4-methylpentanoate
CID 10651801
[(10R,13R,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]phenanthren-3-yl] 2-methylpentanoate
CID 22796166
[(3S,8R,9R,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] (2S)-2-chloro-3-methylbutanoate
CID 124834403
[(3S,8R,9R,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] (2R)-2-bromopropanoate
CID 124834390
[(3S,8R,9R,10R,13R,14R,17S)-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] (2S)-2-bromopropanoate
CID 124903937
[(3S,10R,13R,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]phenanthren-3-yl] 2-bromopropanoate
CID 51052111
[(3R,8S,9S,10R,13R,14S,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]phenanthren-3-yl] (2R)-2-iodopropanoate
CID 99570282
[(3S,8S,9S,10R,13R,14S,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]phenanthren-3-yl] carbamate
CID 14538146
[(3S,10R,13R)-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] carbamate
CID 70988910
[(8S,9S,10R,13R,14S,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]phenanthren-3-yl] ethyl carbonate
CID 57376098
[(3R,8R,9R,10S,13S,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] ethyl carbonate
CID 59964186

Frequently Asked Questions

What is the IUPAC name of [(3R,8R,9R,10S,13S,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] 2-[(2-methoxyacetyl)amino]-4-methylpentanoate?
The IUPAC name of [(3R,8R,9R,10S,13S,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] 2-[(2-methoxyacetyl)amino]-4-methylpentanoate (CID 90381382) is [(3R,8R,9R,10S,13S,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] 2-[(2-methoxyacetyl)amino]-4-methylpentanoate.
What is the SMILES notation for [(3R,8R,9R,10S,13S,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] 2-[(2-methoxyacetyl)amino]-4-methylpentanoate?
The canonical SMILES for [(3R,8R,9R,10S,13S,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] 2-[(2-methoxyacetyl)amino]-4-methylpentanoate is COCC(=O)NC(CC(C)C)C(=O)O[C@@H]1CC[C@]2(C)C(=CC[C@@H]3[C@H]4CC[C@@H]([C@@H](C)CCCC(C)C)[C@]4(C)CC[C@H]32)C1.
What is the InChIKey of [(3R,8R,9R,10S,13S,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] 2-[(2-methoxyacetyl)amino]-4-methylpentanoate?
The InChIKey is VDASQAXFAQHRDI-GUOPBBBFSA-N. The full InChI is InChI=1S/C36H61NO4/c1-23(2)10-9-11-25(5)29-14-15-30-28-13-12-26-21-27(16-18-35(26,6)31(28)17-19-36(29,30)7)41-34(39)32(20-24(3)4)37-33(38)22-40-8/h12,23-25,27-32H,9-11,13-22H2,1-8H3,(H,37,38)/t25-,27+,28+,29-,30+,31+,32?,35+,36-/m0/s1.
What are the key properties of [(3R,8R,9R,10S,13S,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] 2-[(2-methoxyacetyl)amino]-4-methylpentanoate?
[(3R,8R,9R,10S,13S,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] 2-[(2-methoxyacetyl)amino]-4-methylpentanoate has a molecular weight of 571.89 g/mol, XLogP of 8.12, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,8R,9R,10S,13S,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] 2-[(2-methoxyacetyl)amino]-4-methylpentanoate is sourced from PubChem (CID 90381382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).