(NE)-N-[(8S,9S,10R,13S,14S)-10,13-dimethyl-1,2,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-7-ylidene]hydroxylamine

C19H27NO — CID 73355378

IUPAC(NE)-N-[(8S,9S,10R,13S,14S)-10,13-dimethyl-1,2,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-7-ylidene]hydroxylamine
SMILESC[C@@]12CCC[C@H]1[C@@H]1/C(=N\O)C=C3C=CCC[C@]3(C)[C@H]1CC2
InChIInChI=1S/C19H27NO/c1-18-9-5-7-14(18)17-15(8-11-18)19(2)10-4-3-6-13(19)12-16(17)20-21/h3,6,12,14-15,17,21H,4-5,7-11H2,1-2H3/b20-16-/t14-,15-,17-,18-,19-/m0/s1
InChIKeyUHHZDJIGTMUITI-SIHVDJSSSA-N
MW285.43 g/mol
LogP4.95
Rot. Bonds

About (NE)-N-[(8S,9S,10R,13S,14S)-10,13-dimethyl-1,2,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-7-ylidene]hydroxylamine

(NE)-N-[(8S,9S,10R,13S,14S)-10,13-dimethyl-1,2,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-7-ylidene]hydroxylamine (PubChem CID 73355378) has the molecular formula C19H27NO and a molecular weight of 285.43 g/mol. Its IUPAC name is (NE)-N-[(8S,9S,10R,13S,14S)-10,13-dimethyl-1,2,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-7-ylidene]hydroxylamine.

Molecular Properties

Compound Name(NE)-N-[(8S,9S,10R,13S,14S)-10,13-dimethyl-1,2,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-7-ylidene]hydroxylamine
PubChem CID73355378
Molecular FormulaC19H27NO
Molecular Weight285.43 g/mol
Exact Mass285.21
IUPAC Name(NE)-N-[(8S,9S,10R,13S,14S)-10,13-dimethyl-1,2,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-7-ylidene]hydroxylamine
SMILESC[C@@]12CCC[C@H]1[C@@H]1/C(=N\O)C=C3C=CCC[C@]3(C)[C@H]1CC2
InChIInChI=1S/C19H27NO/c1-18-9-5-7-14(18)17-15(8-11-18)19(2)10-4-3-6-13(19)12-16(17)20-21/h3,6,12,14-15,17,21H,4-5,7-11H2,1-2H3/b20-16-/t14-,15-,17-,18-,19-/m0/s1
InChIKeyUHHZDJIGTMUITI-SIHVDJSSSA-N
XLogP4.95
TPSA32.59 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.43
LogP ≤ 54.95
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-[(8S,9S,10R,13S,14S)-10,13-dimethyl-1,2,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-7-ylidene]hydroxylamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (NE)-N-[(8S,9S,10R,13S,14S)-10,13-dimethyl-1,2,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-7-ylidene]hydroxylamine?
The IUPAC name of (NE)-N-[(8S,9S,10R,13S,14S)-10,13-dimethyl-1,2,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-7-ylidene]hydroxylamine (CID 73355378) is (NE)-N-[(8S,9S,10R,13S,14S)-10,13-dimethyl-1,2,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-7-ylidene]hydroxylamine.
What is the SMILES notation for (NE)-N-[(8S,9S,10R,13S,14S)-10,13-dimethyl-1,2,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-7-ylidene]hydroxylamine?
The canonical SMILES for (NE)-N-[(8S,9S,10R,13S,14S)-10,13-dimethyl-1,2,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-7-ylidene]hydroxylamine is C[C@@]12CCC[C@H]1[C@@H]1/C(=N\O)C=C3C=CCC[C@]3(C)[C@H]1CC2.
What is the InChIKey of (NE)-N-[(8S,9S,10R,13S,14S)-10,13-dimethyl-1,2,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-7-ylidene]hydroxylamine?
The InChIKey is UHHZDJIGTMUITI-SIHVDJSSSA-N. The full InChI is InChI=1S/C19H27NO/c1-18-9-5-7-14(18)17-15(8-11-18)19(2)10-4-3-6-13(19)12-16(17)20-21/h3,6,12,14-15,17,21H,4-5,7-11H2,1-2H3/b20-16-/t14-,15-,17-,18-,19-/m0/s1.
What are the key properties of (NE)-N-[(8S,9S,10R,13S,14S)-10,13-dimethyl-1,2,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-7-ylidene]hydroxylamine?
(NE)-N-[(8S,9S,10R,13S,14S)-10,13-dimethyl-1,2,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-7-ylidene]hydroxylamine has a molecular weight of 285.43 g/mol, XLogP of 4.95, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (NE)-N-[(8S,9S,10R,13S,14S)-10,13-dimethyl-1,2,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-7-ylidene]hydroxylamine is sourced from PubChem (CID 73355378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).