N-[[(9R,10S,13R,14R,17R)-17-[(2R)-5,6-dimethylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]methylidene]hydroxylamine

C29H47NO — CID 175004183

IUPACN-[[(9R,10S,13R,14R,17R)-17-[(2R)-5,6-dimethylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]methylidene]hydroxylamine
SMILESCC(C)C(C)C=C[C@@H](C)[C@H]1CC[C@H]2C3=CCC4CC(C=NO)CC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C29H47NO/c1-19(2)20(3)7-8-21(4)25-11-12-26-24-10-9-23-17-22(18-30-31)13-15-28(23,5)27(24)14-16-29(25,26)6/h7-8,10,18-23,25-27,31H,9,11-17H2,1-6H3/t20?,21-,22?,23?,25-,26+,27+,28+,29-/m1/s1
InChIKeyJVCDOFLGXMDSQA-DRJOVJJZSA-N
MW425.70 g/mol
LogP8.13
Rot. Bonds5

About N-[[(9R,10S,13R,14R,17R)-17-[(2R)-5,6-dimethylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]methylidene]hydroxylamine

N-[[(9R,10S,13R,14R,17R)-17-[(2R)-5,6-dimethylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]methylidene]hydroxylamine (PubChem CID 175004183) has the molecular formula C29H47NO and a molecular weight of 425.70 g/mol. Its IUPAC name is N-[[(9R,10S,13R,14R,17R)-17-[(2R)-5,6-dimethylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]methylidene]hydroxylamine.

Molecular Properties

Compound NameN-[[(9R,10S,13R,14R,17R)-17-[(2R)-5,6-dimethylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]methylidene]hydroxylamine
PubChem CID175004183
Molecular FormulaC29H47NO
Molecular Weight425.70 g/mol
Exact Mass425.37
IUPAC NameN-[[(9R,10S,13R,14R,17R)-17-[(2R)-5,6-dimethylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]methylidene]hydroxylamine
SMILESCC(C)C(C)C=C[C@@H](C)[C@H]1CC[C@H]2C3=CCC4CC(C=NO)CC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C29H47NO/c1-19(2)20(3)7-8-21(4)25-11-12-26-24-10-9-23-17-22(18-30-31)13-15-28(23,5)27(24)14-16-29(25,26)6/h7-8,10,18-23,25-27,31H,9,11-17H2,1-6H3/t20?,21-,22?,23?,25-,26+,27+,28+,29-/m1/s1
InChIKeyJVCDOFLGXMDSQA-DRJOVJJZSA-N
XLogP8.13
TPSA32.59 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.70
LogP ≤ 58.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze N-[[(9R,10S,13R,14R,17R)-17-[(2R)-5,6-dimethylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]methylidene]hydroxylamine with MolForge

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Related Compounds

(3S,5S,9R,10S,13S,14R,17R)-17-[(Z,2S,5R)-5,6-dimethylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 162959132
(1R,3aS,5aR,8aR,8bS,10aR)-1-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-8a,10a-dimethyl-1,2,3,3a,5,5a,6,7,8,8b,9,10-dodecahydroindeno[5,4-e]indene
CID 95563086
(8aR)-1-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-8a,10a-dimethyl-1,2,3,3a,5,5a,6,7,8,8b,9,10-dodecahydroindeno[5,4-e]indene
CID 45044030
[(9R,10S,13R,14R,17R)-17-[(2R,5R)-5,6-dimethylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 57373528
[17-[(E,2R)-5,6-dimethylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 169180102
2-[[17-(5,6-dimethylhept-3-en-2-yl)-10,13-dimethyl-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]oxane-3,4,5-triol
CID 74052644
(3R,5S,9S,10S,13R,14R,17R)-17-[(E,2R,5R)-5-ethyl-6-methylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 7092800
(3S,5S,9R,10S,13R,14R)-17-[(Z,2R)-5-ethyl-6-methylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 91746593
(10S,13R)-10,13-dimethyl-17-[(E,2R,5S,6R)-5,6,7-trimethyloct-3-en-2-yl]-1,2,4,5,6,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 58521556
(4R,7R)-7-[(9R,10S,13R,14R,17R)-10,13-dimethyl-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-3,4-dimethyloct-5-enal
CID 140549126
(3R,5R,9S,10S,13S,14S,17S)-17-[(2S,3Z,5S)-5-ethyl-6-methylhepta-3,6-dien-2-yl]-10,13-dimethyl-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 125124798
(3S,3aR,5aS,6S,7S,9bS)-6-(carboxymethyl)-3-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-3a,6-dimethyl-2,3,4,5,5a,7,8,9b-octahydro-1H-cyclopenta[a]naphthalene-7-carboxylic acid
CID 93232994

Frequently Asked Questions

What is the IUPAC name of N-[[(9R,10S,13R,14R,17R)-17-[(2R)-5,6-dimethylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]methylidene]hydroxylamine?
The IUPAC name of N-[[(9R,10S,13R,14R,17R)-17-[(2R)-5,6-dimethylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]methylidene]hydroxylamine (CID 175004183) is N-[[(9R,10S,13R,14R,17R)-17-[(2R)-5,6-dimethylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]methylidene]hydroxylamine.
What is the SMILES notation for N-[[(9R,10S,13R,14R,17R)-17-[(2R)-5,6-dimethylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]methylidene]hydroxylamine?
The canonical SMILES for N-[[(9R,10S,13R,14R,17R)-17-[(2R)-5,6-dimethylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]methylidene]hydroxylamine is CC(C)C(C)C=C[C@@H](C)[C@H]1CC[C@H]2C3=CCC4CC(C=NO)CC[C@]4(C)[C@H]3CC[C@]12C.
What is the InChIKey of N-[[(9R,10S,13R,14R,17R)-17-[(2R)-5,6-dimethylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]methylidene]hydroxylamine?
The InChIKey is JVCDOFLGXMDSQA-DRJOVJJZSA-N. The full InChI is InChI=1S/C29H47NO/c1-19(2)20(3)7-8-21(4)25-11-12-26-24-10-9-23-17-22(18-30-31)13-15-28(23,5)27(24)14-16-29(25,26)6/h7-8,10,18-23,25-27,31H,9,11-17H2,1-6H3/t20?,21-,22?,23?,25-,26+,27+,28+,29-/m1/s1.
What are the key properties of N-[[(9R,10S,13R,14R,17R)-17-[(2R)-5,6-dimethylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]methylidene]hydroxylamine?
N-[[(9R,10S,13R,14R,17R)-17-[(2R)-5,6-dimethylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]methylidene]hydroxylamine has a molecular weight of 425.70 g/mol, XLogP of 8.13, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(9R,10S,13R,14R,17R)-17-[(2R)-5,6-dimethylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]methylidene]hydroxylamine is sourced from PubChem (CID 175004183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).