N-[(8S,9S,10R,13R,14S,17R)-4-bromo-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ylidene]hydroxylamine

C27H44BrNO — CID 87257893

IUPACN-[(8S,9S,10R,13R,14S,17R)-4-bromo-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ylidene]hydroxylamine
SMILESCC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CCC4=C(Br)C(=NO)CC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C27H44BrNO/c1-17(2)7-6-8-18(3)20-11-12-21-19-9-10-23-25(28)24(29-30)14-16-27(23,5)22(19)13-15-26(20,21)4/h17-22,30H,6-16H2,1-5H3/t18-,19+,20-,21+,22+,26-,27-/m1/s1
InChIKeyNACWTCYHROHQLG-OLZFZNDLSA-N
MW478.56 g/mol
LogP8.58
Rot. Bonds5

About N-[(8S,9S,10R,13R,14S,17R)-4-bromo-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ylidene]hydroxylamine

N-[(8S,9S,10R,13R,14S,17R)-4-bromo-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ylidene]hydroxylamine (PubChem CID 87257893) has the molecular formula C27H44BrNO and a molecular weight of 478.56 g/mol. Its IUPAC name is N-[(8S,9S,10R,13R,14S,17R)-4-bromo-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ylidene]hydroxylamine.

Molecular Properties

Compound NameN-[(8S,9S,10R,13R,14S,17R)-4-bromo-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ylidene]hydroxylamine
PubChem CID87257893
Molecular FormulaC27H44BrNO
Molecular Weight478.56 g/mol
Exact Mass477.26
IUPAC NameN-[(8S,9S,10R,13R,14S,17R)-4-bromo-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ylidene]hydroxylamine
SMILESCC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CCC4=C(Br)C(=NO)CC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C27H44BrNO/c1-17(2)7-6-8-18(3)20-11-12-21-19-9-10-23-25(28)24(29-30)14-16-27(23,5)22(19)13-15-26(20,21)4/h17-22,30H,6-16H2,1-5H3/t18-,19+,20-,21+,22+,26-,27-/m1/s1
InChIKeyNACWTCYHROHQLG-OLZFZNDLSA-N
XLogP8.58
TPSA32.59 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.56
LogP ≤ 58.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze N-[(8S,9S,10R,13R,14S,17R)-4-bromo-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ylidene]hydroxylamine with MolForge

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Related Compounds

N-[(8S,9S,10R,13R,14S,17R)-4,10,13-trimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ylidene]hydroxylamine
CID 87257874
N-[(8S,9S,10R,13R,14S,17R)-4-methoxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ylidene]hydroxylamine
CID 87257932
(8S,9S,10R,13R,14S,17R)-4-bromo-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene
CID 16680787
(NE)-N-[(8S,9S,10R,13R,14S)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ylidene]hydroxylamine
CID 130324337
(8R,9R,10R,13S,14R,17S)-4,10,13-trimethyl-17-[(2S)-6-methylheptan-2-yl]-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 125032210
(8S,9S,10R,13R,14S)-4-chloro-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 50990752
(6E,8S,9S,10R,13R,14S,17R)-6-hydroxyimino-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one
CID 10811705
3-[(8R,9R,10R,13S,14R,17S)-10,13-dimethyl-17-[(2S)-6-methylheptan-2-yl]-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-4-yl]propanoic acid
CID 125031055
3,10,13-trimethyl-17-(6-methylheptan-2-yl)-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene
CID 143167435
(8R,9R,10R,13R,14R,17S)-3-hydroxyimino-10,13-dimethyl-17-[(2S)-6-methylheptan-2-yl]-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one
CID 129439390
(8S,9S,10R,13R,14S,17R)-3-hydroxyimino-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one
CID 87257911
[(3S,8S,9S,10R,13R,14S,17R)-4,10,13-trimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 99574305

Frequently Asked Questions

What is the IUPAC name of N-[(8S,9S,10R,13R,14S,17R)-4-bromo-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ylidene]hydroxylamine?
The IUPAC name of N-[(8S,9S,10R,13R,14S,17R)-4-bromo-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ylidene]hydroxylamine (CID 87257893) is N-[(8S,9S,10R,13R,14S,17R)-4-bromo-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ylidene]hydroxylamine.
What is the SMILES notation for N-[(8S,9S,10R,13R,14S,17R)-4-bromo-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ylidene]hydroxylamine?
The canonical SMILES for N-[(8S,9S,10R,13R,14S,17R)-4-bromo-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ylidene]hydroxylamine is CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CCC4=C(Br)C(=NO)CC[C@]4(C)[C@H]3CC[C@]12C.
What is the InChIKey of N-[(8S,9S,10R,13R,14S,17R)-4-bromo-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ylidene]hydroxylamine?
The InChIKey is NACWTCYHROHQLG-OLZFZNDLSA-N. The full InChI is InChI=1S/C27H44BrNO/c1-17(2)7-6-8-18(3)20-11-12-21-19-9-10-23-25(28)24(29-30)14-16-27(23,5)22(19)13-15-26(20,21)4/h17-22,30H,6-16H2,1-5H3/t18-,19+,20-,21+,22+,26-,27-/m1/s1.
What are the key properties of N-[(8S,9S,10R,13R,14S,17R)-4-bromo-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ylidene]hydroxylamine?
N-[(8S,9S,10R,13R,14S,17R)-4-bromo-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ylidene]hydroxylamine has a molecular weight of 478.56 g/mol, XLogP of 8.58, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(8S,9S,10R,13R,14S,17R)-4-bromo-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ylidene]hydroxylamine is sourced from PubChem (CID 87257893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).