(NE)-N-[(6R,10R,13R,17R)-6-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 58430136

IUPAC(NE)-N-[(6R,10R,13R,17R)-6-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]1CCC2C3C[C@@H](F)C4=C/C(=N/O)CC[C@]4(C)C3CC[C@@]21C
InChIInChI=1S/C27H44FNO/c1-17(2)7-6-8-18(3)21-9-10-22-20-16-25(28)24-15-19(29-30)11-13-27(24,5)23(20)12-14-26(21,22)4/h15,17-18,20-23,25,30H,6-14,16H2,1-5H3/b29-19+/t18-,20?,21-,22?,23?,25-,26-,27-/m1/s1
InChIKeyBWBMKPZJOJZWTN-XWXBQMCXSA-N
MW417.65 g/mol
LogP7.81
Rot. Bonds5

About (NE)-N-[(6R,10R,13R,17R)-6-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-[(6R,10R,13R,17R)-6-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 58430136) has the molecular formula C27H44FNO and a molecular weight of 417.65 g/mol. Its IUPAC name is (NE)-N-[(6R,10R,13R,17R)-6-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-[(6R,10R,13R,17R)-6-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 CID58430136
Molecular FormulaC27H44FNO
Molecular Weight417.65 g/mol
Exact Mass417.34
IUPAC Name(NE)-N-[(6R,10R,13R,17R)-6-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]1CCC2C3C[C@@H](F)C4=C/C(=N/O)CC[C@]4(C)C3CC[C@@]21C
InChIInChI=1S/C27H44FNO/c1-17(2)7-6-8-18(3)21-9-10-22-20-16-25(28)24-15-19(29-30)11-13-27(24,5)23(20)12-14-26(21,22)4/h15,17-18,20-23,25,30H,6-14,16H2,1-5H3/b29-19+/t18-,20?,21-,22?,23?,25-,26-,27-/m1/s1
InChIKeyBWBMKPZJOJZWTN-XWXBQMCXSA-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-[(6R,10R,13R,17R)-6-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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Related Compounds

Olesoxime
CID 21763506
Cholest-4-en-3-one oxime
CID 76971721
(8S,9S,10R,13R,14S,17R)-N,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-imine oxide
CID 86280675
(8S,9S,10R,13R,14S,17R)-N,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-imine oxide
CID 118976051
Olesoxime, E-
CID 9930827
(NE)-N-[(5R,10S,13R,14R,17R)-4,4,10,13,14-pentamethyl-17-[(2R)-6-methylhept-5-en-2-yl]-1,2,5,6,7,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-3-ylidene]hydroxylamine
CID 145388629
3-Hydroximinocholest-4-ene
CID 6026135
(NE)-N-[(8R,9S,10R,13S,14S)-10,13-dimethyl-1,2,3,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-ylidene]hydroxylamine
CID 164611885
(NE)-N-[(10R,13R,17R)-10,13-dimethyl-17-(6-methylheptan-2-yl)-1,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-6-ylidene]hydroxylamine
CID 44321999
(NE)-N-[(1R,3aR,5aR,5bR,7aR,11aR,11bR,13aR,13bR)-3a,5a,5b,8,8,11a-hexamethyl-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-9-ylidene]hydroxylamine
CID 14527365
(E,5R,10S,13R,14R,17R)-N-methoxy-4,4,10,13,14-pentamethyl-17-[(2R)-6-methylhept-5-en-2-yl]-1,2,5,6,7,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-3-imine
CID 145964542
(10R,13R,14S,17R)-17-[(1R)-1,5-dimethylhexyl]-10,13-dimethyl-2,6,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3,7-dione hydrazone
CID 11820982

Frequently Asked Questions

What is the IUPAC name of (NE)-N-[(6R,10R,13R,17R)-6-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-[(6R,10R,13R,17R)-6-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 58430136) is (NE)-N-[(6R,10R,13R,17R)-6-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-[(6R,10R,13R,17R)-6-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-[(6R,10R,13R,17R)-6-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]1CCC2C3C[C@@H](F)C4=C/C(=N/O)CC[C@]4(C)C3CC[C@@]21C.
What is the InChIKey of (NE)-N-[(6R,10R,13R,17R)-6-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 BWBMKPZJOJZWTN-XWXBQMCXSA-N. The full InChI is InChI=1S/C27H44FNO/c1-17(2)7-6-8-18(3)21-9-10-22-20-16-25(28)24-15-19(29-30)11-13-27(24,5)23(20)12-14-26(21,22)4/h15,17-18,20-23,25,30H,6-14,16H2,1-5H3/b29-19+/t18-,20?,21-,22?,23?,25-,26-,27-/m1/s1.
What are the key properties of (NE)-N-[(6R,10R,13R,17R)-6-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-[(6R,10R,13R,17R)-6-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-[(6R,10R,13R,17R)-6-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 58430136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).