N-[(2R,3E,5S,8R,9S,10S,13R,14S,17R)-3-methoxyimino-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-2-yl]acetamide

C30H52N2O2 — CID 10027801

IUPACN-[(2R,3E,5S,8R,9S,10S,13R,14S,17R)-3-methoxyimino-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-2-yl]acetamide
SMILESCO/N=C1\C[C@@H]2CC[C@@H]3[C@H](CC[C@]4(C)[C@@H]([C@H](C)CCCC(C)C)CC[C@@H]34)[C@@]2(C)C[C@H]1NC(C)=O
InChIInChI=1S/C30H52N2O2/c1-19(2)9-8-10-20(3)24-13-14-25-23-12-11-22-17-27(32-34-7)28(31-21(4)33)18-30(22,6)26(23)15-16-29(24,25)5/h19-20,22-26,28H,8-18H2,1-7H3,(H,31,33)/b32-27+/t20-,22+,23+,24-,25+,26+,28-,29-,30+/m1/s1
InChIKeyVIICMGXSJFUDLQ-UDBSVYLNSA-N
MW472.76 g/mol
LogP7.22
Rot. Bonds7

About N-[(2R,3E,5S,8R,9S,10S,13R,14S,17R)-3-methoxyimino-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-2-yl]acetamide

N-[(2R,3E,5S,8R,9S,10S,13R,14S,17R)-3-methoxyimino-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-2-yl]acetamide (PubChem CID 10027801) has the molecular formula C30H52N2O2 and a molecular weight of 472.76 g/mol. Its IUPAC name is N-[(2R,3E,5S,8R,9S,10S,13R,14S,17R)-3-methoxyimino-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-2-yl]acetamide.

Molecular Properties

Compound NameN-[(2R,3E,5S,8R,9S,10S,13R,14S,17R)-3-methoxyimino-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-2-yl]acetamide
PubChem CID10027801
Molecular FormulaC30H52N2O2
Molecular Weight472.76 g/mol
Exact Mass472.40
IUPAC NameN-[(2R,3E,5S,8R,9S,10S,13R,14S,17R)-3-methoxyimino-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-2-yl]acetamide
SMILESCO/N=C1\C[C@@H]2CC[C@@H]3[C@H](CC[C@]4(C)[C@@H]([C@H](C)CCCC(C)C)CC[C@@H]34)[C@@]2(C)C[C@H]1NC(C)=O
InChIInChI=1S/C30H52N2O2/c1-19(2)9-8-10-20(3)24-13-14-25-23-12-11-22-17-27(32-34-7)28(31-21(4)33)18-30(22,6)26(23)15-16-29(24,25)5/h19-20,22-26,28H,8-18H2,1-7H3,(H,31,33)/b32-27+/t20-,22+,23+,24-,25+,26+,28-,29-,30+/m1/s1
InChIKeyVIICMGXSJFUDLQ-UDBSVYLNSA-N
XLogP7.22
TPSA50.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.76
LogP ≤ 57.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze N-[(2R,3E,5S,8R,9S,10S,13R,14S,17R)-3-methoxyimino-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-2-yl]acetamide with MolForge

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Related Compounds

N-[(3R,5S,8R,9S,10S,13R,14S)-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]acetamide
CID 126611446
N-[(3S,5S,8S,9R,10S,13R,14S,17S)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]acetamide
CID 11877535
[(2R,5S,8R,9R,10S,13S,14R,17S)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-2-yl] acetate
CID 125028769
[10,13-dimethyl-17-(6-methylheptan-2-yl)-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-2-yl] acetate
CID 540618
1,5-dimethyl-6-(6-methylheptan-2-yl)pentacyclo[11.8.0.02,10.05,9.015,20]henicos-15-en-17-one
CID 624984
(8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-2-carbonitrile
CID 54040607
(2R,5S,8R,9S,10S,13R,14S,17R)-2-hydroxy-2,10,13-trimethyl-17-[(2R)-6-methylheptan-2-yl]-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one
CID 10409691
(2R,8R,9S,10S,13R,14S,17R)-2-bromo-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
CID 12922210
(2R,5S,8R,9R,10S,13S,14R,17S)-2-bromo-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
CID 125033714
(NE)-N-[10,13-dimethyl-17-(6-methylheptan-2-yl)-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ylidene]hydroxylamine
CID 6154185
[(2R,3S,5S,8R,9R,10S,13S,14R,17R)-2-acetyloxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 125035313
methyl (8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3-carboxylate
CID 141268287

Frequently Asked Questions

What is the IUPAC name of N-[(2R,3E,5S,8R,9S,10S,13R,14S,17R)-3-methoxyimino-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-2-yl]acetamide?
The IUPAC name of N-[(2R,3E,5S,8R,9S,10S,13R,14S,17R)-3-methoxyimino-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-2-yl]acetamide (CID 10027801) is N-[(2R,3E,5S,8R,9S,10S,13R,14S,17R)-3-methoxyimino-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-2-yl]acetamide.
What is the SMILES notation for N-[(2R,3E,5S,8R,9S,10S,13R,14S,17R)-3-methoxyimino-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-2-yl]acetamide?
The canonical SMILES for N-[(2R,3E,5S,8R,9S,10S,13R,14S,17R)-3-methoxyimino-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-2-yl]acetamide is CO/N=C1\C[C@@H]2CC[C@@H]3[C@H](CC[C@]4(C)[C@@H]([C@H](C)CCCC(C)C)CC[C@@H]34)[C@@]2(C)C[C@H]1NC(C)=O.
What is the InChIKey of N-[(2R,3E,5S,8R,9S,10S,13R,14S,17R)-3-methoxyimino-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-2-yl]acetamide?
The InChIKey is VIICMGXSJFUDLQ-UDBSVYLNSA-N. The full InChI is InChI=1S/C30H52N2O2/c1-19(2)9-8-10-20(3)24-13-14-25-23-12-11-22-17-27(32-34-7)28(31-21(4)33)18-30(22,6)26(23)15-16-29(24,25)5/h19-20,22-26,28H,8-18H2,1-7H3,(H,31,33)/b32-27+/t20-,22+,23+,24-,25+,26+,28-,29-,30+/m1/s1.
What are the key properties of N-[(2R,3E,5S,8R,9S,10S,13R,14S,17R)-3-methoxyimino-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-2-yl]acetamide?
N-[(2R,3E,5S,8R,9S,10S,13R,14S,17R)-3-methoxyimino-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-2-yl]acetamide has a molecular weight of 472.76 g/mol, XLogP of 7.22, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R,3E,5S,8R,9S,10S,13R,14S,17R)-3-methoxyimino-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-2-yl]acetamide is sourced from PubChem (CID 10027801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).