(NE)-N-[(2R,8S,9S,10R,13R,14S,17R)-2-fluoro-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

C27H44FNO — CID 44628203

IUPAC(NE)-N-[(2R,8S,9S,10R,13R,14S,17R)-2-fluoro-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/C(=N\O)[C@H](F)C[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C27H44FNO/c1-17(2)7-6-8-18(3)21-11-12-22-20-10-9-19-15-25(29-30)24(28)16-27(19,5)23(20)13-14-26(21,22)4/h15,17-18,20-24,30H,6-14,16H2,1-5H3/b29-25+/t18-,20+,21-,22+,23+,24-,26-,27+/m1/s1
InChIKeyBPBWPSAWOQNEKC-SEMJUIBHSA-N
MW417.65 g/mol
LogP7.81
Rot. Bonds5

About (NE)-N-[(2R,8S,9S,10R,13R,14S,17R)-2-fluoro-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

(NE)-N-[(2R,8S,9S,10R,13R,14S,17R)-2-fluoro-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 44628203) has the molecular formula C27H44FNO and a molecular weight of 417.65 g/mol. Its IUPAC name is (NE)-N-[(2R,8S,9S,10R,13R,14S,17R)-2-fluoro-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 Name(NE)-N-[(2R,8S,9S,10R,13R,14S,17R)-2-fluoro-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 CID44628203
Molecular FormulaC27H44FNO
Molecular Weight417.65 g/mol
Exact Mass417.34
IUPAC Name(NE)-N-[(2R,8S,9S,10R,13R,14S,17R)-2-fluoro-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/C(=N\O)[C@H](F)C[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C27H44FNO/c1-17(2)7-6-8-18(3)21-11-12-22-20-10-9-19-15-25(29-30)24(28)16-27(19,5)23(20)13-14-26(21,22)4/h15,17-18,20-24,30H,6-14,16H2,1-5H3/b29-25+/t18-,20+,21-,22+,23+,24-,26-,27+/m1/s1
InChIKeyBPBWPSAWOQNEKC-SEMJUIBHSA-N
XLogP7.81
TPSA32.59 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.65
LogP ≤ 57.81
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 (NE)-N-[(2R,8S,9S,10R,13R,14S,17R)-2-fluoro-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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Frequently Asked Questions

What is the IUPAC name of (NE)-N-[(2R,8S,9S,10R,13R,14S,17R)-2-fluoro-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 (NE)-N-[(2R,8S,9S,10R,13R,14S,17R)-2-fluoro-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 44628203) is (NE)-N-[(2R,8S,9S,10R,13R,14S,17R)-2-fluoro-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 (NE)-N-[(2R,8S,9S,10R,13R,14S,17R)-2-fluoro-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 (NE)-N-[(2R,8S,9S,10R,13R,14S,17R)-2-fluoro-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/C(=N\O)[C@H](F)C[C@]4(C)[C@H]3CC[C@]12C.
What is the InChIKey of (NE)-N-[(2R,8S,9S,10R,13R,14S,17R)-2-fluoro-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 BPBWPSAWOQNEKC-SEMJUIBHSA-N. The full InChI is InChI=1S/C27H44FNO/c1-17(2)7-6-8-18(3)21-11-12-22-20-10-9-19-15-25(29-30)24(28)16-27(19,5)23(20)13-14-26(21,22)4/h15,17-18,20-24,30H,6-14,16H2,1-5H3/b29-25+/t18-,20+,21-,22+,23+,24-,26-,27+/m1/s1.
What are the key properties of (NE)-N-[(2R,8S,9S,10R,13R,14S,17R)-2-fluoro-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?
(NE)-N-[(2R,8S,9S,10R,13R,14S,17R)-2-fluoro-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 417.65 g/mol, XLogP of 7.81, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (NE)-N-[(2R,8S,9S,10R,13R,14S,17R)-2-fluoro-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 44628203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).