(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

C19H29NO — CID 164611885

IUPAC(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
SMILESC[C@]12CCCC=C1CC[C@@H]1[C@@H]2CC[C@]2(C)/C(=N/O)CC[C@@H]12
InChIInChI=1S/C19H29NO/c1-18-11-4-3-5-13(18)6-7-14-15-8-9-17(20-21)19(15,2)12-10-16(14)18/h5,14-16,21H,3-4,6-12H2,1-2H3/b20-17+/t14-,15-,16-,18-,19-/m0/s1
InChIKeyZKHDBZWMEQYGHA-RTGBNFNESA-N
MW287.45 g/mol
LogP5.17
Rot. Bonds

About (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

(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 (PubChem CID 164611885) has the molecular formula C19H29NO and a molecular weight of 287.45 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID164611885
Molecular FormulaC19H29NO
Molecular Weight287.45 g/mol
Exact Mass287.22
IUPAC Name(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
SMILESC[C@]12CCCC=C1CC[C@@H]1[C@@H]2CC[C@]2(C)/C(=N/O)CC[C@@H]12
InChIInChI=1S/C19H29NO/c1-18-11-4-3-5-13(18)6-7-14-15-8-9-17(20-21)19(15,2)12-10-16(14)18/h5,14-16,21H,3-4,6-12H2,1-2H3/b20-17+/t14-,15-,16-,18-,19-/m0/s1
InChIKeyZKHDBZWMEQYGHA-RTGBNFNESA-N
XLogP5.17
TPSA32.59 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500287.45
LogP ≤ 55.17
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 (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C[C@]12CCCC=C1CC[C@@H]1[C@@H]2CC[C@]2(C)/C(=N/O)CC[C@@H]12.
What is the InChIKey of (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?
The InChIKey is ZKHDBZWMEQYGHA-RTGBNFNESA-N. The full InChI is InChI=1S/C19H29NO/c1-18-11-4-3-5-13(18)6-7-14-15-8-9-17(20-21)19(15,2)12-10-16(14)18/h5,14-16,21H,3-4,6-12H2,1-2H3/b20-17+/t14-,15-,16-,18-,19-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 287.45 g/mol, XLogP of 5.17, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 164611885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).