(NE)-N-[(8R,9S,13S,14S,17S)-13-ethyl-2,17-dimethoxy-8,9,11,12,14,15,16,17-octahydro-7H-cyclopenta[a]phenanthren-6-ylidene]hydroxylamine

C21H29NO3 — CID 173097649

IUPAC(NE)-N-[(8R,9S,13S,14S,17S)-13-ethyl-2,17-dimethoxy-8,9,11,12,14,15,16,17-octahydro-7H-cyclopenta[a]phenanthren-6-ylidene]hydroxylamine
SMILESCC[C@]12CC[C@@H]3c4cc(OC)ccc4/C(=N/O)C[C@H]3[C@@H]1CC[C@@H]2OC
InChIInChI=1S/C21H29NO3/c1-4-21-10-9-14-16-11-13(24-2)5-6-15(16)19(22-23)12-17(14)18(21)7-8-20(21)25-3/h5-6,11,14,17-18,20,23H,4,7-10,12H2,1-3H3/b22-19+/t14-,17-,18+,20+,21+/m1/s1
InChIKeyPCZJUZIUORYJFW-VBDKLCCASA-N
MW343.47 g/mol
LogP4.59
Rot. Bonds3

About (NE)-N-[(8R,9S,13S,14S,17S)-13-ethyl-2,17-dimethoxy-8,9,11,12,14,15,16,17-octahydro-7H-cyclopenta[a]phenanthren-6-ylidene]hydroxylamine

(NE)-N-[(8R,9S,13S,14S,17S)-13-ethyl-2,17-dimethoxy-8,9,11,12,14,15,16,17-octahydro-7H-cyclopenta[a]phenanthren-6-ylidene]hydroxylamine (PubChem CID 173097649) has the molecular formula C21H29NO3 and a molecular weight of 343.47 g/mol. Its IUPAC name is (NE)-N-[(8R,9S,13S,14S,17S)-13-ethyl-2,17-dimethoxy-8,9,11,12,14,15,16,17-octahydro-7H-cyclopenta[a]phenanthren-6-ylidene]hydroxylamine.

Molecular Properties

Compound Name(NE)-N-[(8R,9S,13S,14S,17S)-13-ethyl-2,17-dimethoxy-8,9,11,12,14,15,16,17-octahydro-7H-cyclopenta[a]phenanthren-6-ylidene]hydroxylamine
PubChem CID173097649
Molecular FormulaC21H29NO3
Molecular Weight343.47 g/mol
Exact Mass343.21
IUPAC Name(NE)-N-[(8R,9S,13S,14S,17S)-13-ethyl-2,17-dimethoxy-8,9,11,12,14,15,16,17-octahydro-7H-cyclopenta[a]phenanthren-6-ylidene]hydroxylamine
SMILESCC[C@]12CC[C@@H]3c4cc(OC)ccc4/C(=N/O)C[C@H]3[C@@H]1CC[C@@H]2OC
InChIInChI=1S/C21H29NO3/c1-4-21-10-9-14-16-11-13(24-2)5-6-15(16)19(22-23)12-17(14)18(21)7-8-20(21)25-3/h5-6,11,14,17-18,20,23H,4,7-10,12H2,1-3H3/b22-19+/t14-,17-,18+,20+,21+/m1/s1
InChIKeyPCZJUZIUORYJFW-VBDKLCCASA-N
XLogP4.59
TPSA51.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.47
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-[(8R,9S,13S,14S,17S)-13-ethyl-2,17-dimethoxy-8,9,11,12,14,15,16,17-octahydro-7H-cyclopenta[a]phenanthren-6-ylidene]hydroxylamine with MolForge

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Related Compounds

(4aS,4bR,10bS,12aS)-12a-ethyl-1,9-dimethoxy-2,3,4,4a,4b,5,6,10b,11,12-decahydro-1H-chrysene
CID 173141390
[(6E,8S,9S,13S,14S)-13-ethyl-6-hydroxyimino-2-methoxy-8,9,11,12,14,15,16,17-octahydro-7H-cyclopenta[a]phenanthren-3-yl] sulfamate
CID 87635076
methyl 2-(3-hydroxyimino-6-methoxy-1,2-dihydroinden-1-yl)acetate
CID 86650493
(8R,9S,13S,14S,17S)-13-ethyl-3,17-dimethoxy-1,4,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene
CID 54300386
(8S,9S,13S,14S,16Z)-16-hydroxyimino-3-methoxy-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-17-one
CID 98574317
(8R,9S,13R,14S,16E)-16-hydroxyimino-3-methoxy-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-17-one
CID 71524608
(6E,8R,9S,13S,14S,17Z)-17-hydroxyimino-2-methoxy-6-[(4-methoxyphenyl)methoxyimino]-13-methyl-7,8,9,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-ol
CID 11476806
[(8S,9S,13S,14S)-6-hydroxyimino-2-methoxy-13-methyl-8,9,11,12,14,15,16,17-octahydro-7H-cyclopenta[a]phenanthren-3-yl] sulfamate
CID 152759241
[(4bS,6aS,10aS,10bR)-6a-ethyl-3,7-dimethoxy-5,6,7,8,9,10,10a,10b,11,12-decahydro-4bH-chrysen-2-yl] sulfamate
CID 66968840
[(13S,17S)-3-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]oxyphosphane
CID 144809032
(6S,8R,9S,13S,14S,17S)-3-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-6,17-diol
CID 22295750
(NE)-N-[3-(1-methoxyethoxy)-17-(2-methoxypropan-2-yloxy)-13-methyl-8,9,11,12,14,15,16,17-octahydro-7H-cyclopenta[a]phenanthren-6-ylidene]nitrous amide
CID 142203061

Frequently Asked Questions

What is the IUPAC name of (NE)-N-[(8R,9S,13S,14S,17S)-13-ethyl-2,17-dimethoxy-8,9,11,12,14,15,16,17-octahydro-7H-cyclopenta[a]phenanthren-6-ylidene]hydroxylamine?
The IUPAC name of (NE)-N-[(8R,9S,13S,14S,17S)-13-ethyl-2,17-dimethoxy-8,9,11,12,14,15,16,17-octahydro-7H-cyclopenta[a]phenanthren-6-ylidene]hydroxylamine (CID 173097649) is (NE)-N-[(8R,9S,13S,14S,17S)-13-ethyl-2,17-dimethoxy-8,9,11,12,14,15,16,17-octahydro-7H-cyclopenta[a]phenanthren-6-ylidene]hydroxylamine.
What is the SMILES notation for (NE)-N-[(8R,9S,13S,14S,17S)-13-ethyl-2,17-dimethoxy-8,9,11,12,14,15,16,17-octahydro-7H-cyclopenta[a]phenanthren-6-ylidene]hydroxylamine?
The canonical SMILES for (NE)-N-[(8R,9S,13S,14S,17S)-13-ethyl-2,17-dimethoxy-8,9,11,12,14,15,16,17-octahydro-7H-cyclopenta[a]phenanthren-6-ylidene]hydroxylamine is CC[C@]12CC[C@@H]3c4cc(OC)ccc4/C(=N/O)C[C@H]3[C@@H]1CC[C@@H]2OC.
What is the InChIKey of (NE)-N-[(8R,9S,13S,14S,17S)-13-ethyl-2,17-dimethoxy-8,9,11,12,14,15,16,17-octahydro-7H-cyclopenta[a]phenanthren-6-ylidene]hydroxylamine?
The InChIKey is PCZJUZIUORYJFW-VBDKLCCASA-N. The full InChI is InChI=1S/C21H29NO3/c1-4-21-10-9-14-16-11-13(24-2)5-6-15(16)19(22-23)12-17(14)18(21)7-8-20(21)25-3/h5-6,11,14,17-18,20,23H,4,7-10,12H2,1-3H3/b22-19+/t14-,17-,18+,20+,21+/m1/s1.
What are the key properties of (NE)-N-[(8R,9S,13S,14S,17S)-13-ethyl-2,17-dimethoxy-8,9,11,12,14,15,16,17-octahydro-7H-cyclopenta[a]phenanthren-6-ylidene]hydroxylamine?
(NE)-N-[(8R,9S,13S,14S,17S)-13-ethyl-2,17-dimethoxy-8,9,11,12,14,15,16,17-octahydro-7H-cyclopenta[a]phenanthren-6-ylidene]hydroxylamine has a molecular weight of 343.47 g/mol, XLogP of 4.59, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (NE)-N-[(8R,9S,13S,14S,17S)-13-ethyl-2,17-dimethoxy-8,9,11,12,14,15,16,17-octahydro-7H-cyclopenta[a]phenanthren-6-ylidene]hydroxylamine is sourced from PubChem (CID 173097649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).