1-[(2E,4aR,4bS,6aS,6bS,10aR,11aS,11bR)-2-methoxyimino-4a,6a-dimethyl-4,4b,5,6,7,8,9,10,10a,11,11a,11b,12,13-tetradecahydro-3H-indeno[2,1-a]phenanthren-6b-yl]ethanone

C26H39NO2 — CID 24895689

IUPAC1-[(2E,4aR,4bS,6aS,6bS,10aR,11aS,11bR)-2-methoxyimino-4a,6a-dimethyl-4,4b,5,6,7,8,9,10,10a,11,11a,11b,12,13-tetradecahydro-3H-indeno[2,1-a]phenanthren-6b-yl]ethanone
SMILESCO/N=C1/C=C2CC[C@@H]3[C@H](CC[C@@]4(C)[C@H]3C[C@H]3CCCC[C@]34C(C)=O)[C@@]2(C)CC1
InChIInChI=1S/C26H39NO2/c1-17(28)26-12-6-5-7-19(26)16-23-21-9-8-18-15-20(27-29-4)10-13-24(18,2)22(21)11-14-25(23,26)3/h15,19,21-23H,5-14,16H2,1-4H3/b27-20+/t19-,21-,22+,23+,24+,25+,26+/m1/s1
InChIKeyCTVOPPAULYUILQ-GZKDOEDLSA-N
MW397.60 g/mol
LogP6.33
Rot. Bonds2

About 1-[(2E,4aR,4bS,6aS,6bS,10aR,11aS,11bR)-2-methoxyimino-4a,6a-dimethyl-4,4b,5,6,7,8,9,10,10a,11,11a,11b,12,13-tetradecahydro-3H-indeno[2,1-a]phenanthren-6b-yl]ethanone

1-[(2E,4aR,4bS,6aS,6bS,10aR,11aS,11bR)-2-methoxyimino-4a,6a-dimethyl-4,4b,5,6,7,8,9,10,10a,11,11a,11b,12,13-tetradecahydro-3H-indeno[2,1-a]phenanthren-6b-yl]ethanone (PubChem CID 24895689) has the molecular formula C26H39NO2 and a molecular weight of 397.60 g/mol. Its IUPAC name is 1-[(2E,4aR,4bS,6aS,6bS,10aR,11aS,11bR)-2-methoxyimino-4a,6a-dimethyl-4,4b,5,6,7,8,9,10,10a,11,11a,11b,12,13-tetradecahydro-3H-indeno[2,1-a]phenanthren-6b-yl]ethanone.

Molecular Properties

Compound Name1-[(2E,4aR,4bS,6aS,6bS,10aR,11aS,11bR)-2-methoxyimino-4a,6a-dimethyl-4,4b,5,6,7,8,9,10,10a,11,11a,11b,12,13-tetradecahydro-3H-indeno[2,1-a]phenanthren-6b-yl]ethanone
PubChem CID24895689
Molecular FormulaC26H39NO2
Molecular Weight397.60 g/mol
Exact Mass397.30
IUPAC Name1-[(2E,4aR,4bS,6aS,6bS,10aR,11aS,11bR)-2-methoxyimino-4a,6a-dimethyl-4,4b,5,6,7,8,9,10,10a,11,11a,11b,12,13-tetradecahydro-3H-indeno[2,1-a]phenanthren-6b-yl]ethanone
SMILESCO/N=C1/C=C2CC[C@@H]3[C@H](CC[C@@]4(C)[C@H]3C[C@H]3CCCC[C@]34C(C)=O)[C@@]2(C)CC1
InChIInChI=1S/C26H39NO2/c1-17(28)26-12-6-5-7-19(26)16-23-21-9-8-18-15-20(27-29-4)10-13-24(18,2)22(21)11-14-25(23,26)3/h15,19,21-23H,5-14,16H2,1-4H3/b27-20+/t19-,21-,22+,23+,24+,25+,26+/m1/s1
InChIKeyCTVOPPAULYUILQ-GZKDOEDLSA-N
XLogP6.33
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.60
LogP ≤ 56.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 1-[(2E,4aR,4bS,6aS,6bS,10aR,11aS,11bR)-2-methoxyimino-4a,6a-dimethyl-4,4b,5,6,7,8,9,10,10a,11,11a,11b,12,13-tetradecahydro-3H-indeno[2,1-a]phenanthren-6b-yl]ethanone with MolForge

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Related Compounds

ethyl N-[(6b-acetyl-4a,6a-dimethyl-4,4b,5,6,7,8,9,10,10a,11,11a,11b,12,13-tetradecahydro-3H-indeno[2,1-a]phenanthren-2-ylidene)amino]carbamate
CID 4203116
ethyl N-[(Z)-[(4aR,4bS,6aS,6bS,10aR,11aS,11bS)-6b-acetyl-4a,6a-dimethyl-4,4b,5,6,7,8,9,10,10a,11,11a,11b,12,13-tetradecahydro-3H-indeno[2,1-a]phenanthren-2-ylidene]amino]carbamate
CID 124901503
3-methoxyimino-17-(N-methoxy-C-methylcarbonimidoyl)-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-ol
CID 530047
(8R,9S,10R,13S,14S)-3-N,17-N-dimethoxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-diimine
CID 91743381
(4aR,4bR,6aS,6bR,10aR,11aR,11bR,13S)-6b-acetyl-4a,6a,13-trimethyl-4,4b,5,6,7,8,9,10,10a,11,11a,11b,12,13-tetradecahydro-3H-indeno[2,1-a]phenanthren-2-one
CID 11876184
(4aR,6aS,6bS,10aR,13S)-6b-acetyl-4a,6a,13-trimethyl-4,4b,5,6,7,8,9,10,10a,11,11a,11b,12,13-tetradecahydro-3H-indeno[2,1-a]phenanthren-2-one
CID 101006675
1-[(2S,4aR,4bR,6aR,6bR,10aR,11aR,11bS)-2-hydroxy-4a,6a-dimethyl-1,2,3,4,4b,5,6,7,8,9,10,10a,11,11a,11b,12-hexadecahydroindeno[2,1-a]phenanthren-6b-yl]ethanone
CID 124899393
1-(2-hydroxy-4a,6a-dimethyl-1,2,3,4,4b,5,6,7,8,9,10,10a,11,11a,11b,12-hexadecahydroindeno[2,1-a]phenanthren-6b-yl)ethanone
CID 2854334
(3E,8R,9S,10R,13S,14S,17S)-3-methoxyimino-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-ol
CID 91742366
(3Z,8R,9S,10R,13S,14S,17S)-3-methoxyimino-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-ol
CID 20845801
2-[(Z)-[(8S,9S,10R,13S,14S,17R)-17-acetyl-17-hydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-ylidene]amino]oxyacetic acid
CID 172916852
2-[[(8S,9S,10R,13S,14R,17R)-17-acetyl-17-hydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-ylidene]amino]oxyacetate
CID 11873300

Frequently Asked Questions

What is the IUPAC name of 1-[(2E,4aR,4bS,6aS,6bS,10aR,11aS,11bR)-2-methoxyimino-4a,6a-dimethyl-4,4b,5,6,7,8,9,10,10a,11,11a,11b,12,13-tetradecahydro-3H-indeno[2,1-a]phenanthren-6b-yl]ethanone?
The IUPAC name of 1-[(2E,4aR,4bS,6aS,6bS,10aR,11aS,11bR)-2-methoxyimino-4a,6a-dimethyl-4,4b,5,6,7,8,9,10,10a,11,11a,11b,12,13-tetradecahydro-3H-indeno[2,1-a]phenanthren-6b-yl]ethanone (CID 24895689) is 1-[(2E,4aR,4bS,6aS,6bS,10aR,11aS,11bR)-2-methoxyimino-4a,6a-dimethyl-4,4b,5,6,7,8,9,10,10a,11,11a,11b,12,13-tetradecahydro-3H-indeno[2,1-a]phenanthren-6b-yl]ethanone.
What is the SMILES notation for 1-[(2E,4aR,4bS,6aS,6bS,10aR,11aS,11bR)-2-methoxyimino-4a,6a-dimethyl-4,4b,5,6,7,8,9,10,10a,11,11a,11b,12,13-tetradecahydro-3H-indeno[2,1-a]phenanthren-6b-yl]ethanone?
The canonical SMILES for 1-[(2E,4aR,4bS,6aS,6bS,10aR,11aS,11bR)-2-methoxyimino-4a,6a-dimethyl-4,4b,5,6,7,8,9,10,10a,11,11a,11b,12,13-tetradecahydro-3H-indeno[2,1-a]phenanthren-6b-yl]ethanone is CO/N=C1/C=C2CC[C@@H]3[C@H](CC[C@@]4(C)[C@H]3C[C@H]3CCCC[C@]34C(C)=O)[C@@]2(C)CC1.
What is the InChIKey of 1-[(2E,4aR,4bS,6aS,6bS,10aR,11aS,11bR)-2-methoxyimino-4a,6a-dimethyl-4,4b,5,6,7,8,9,10,10a,11,11a,11b,12,13-tetradecahydro-3H-indeno[2,1-a]phenanthren-6b-yl]ethanone?
The InChIKey is CTVOPPAULYUILQ-GZKDOEDLSA-N. The full InChI is InChI=1S/C26H39NO2/c1-17(28)26-12-6-5-7-19(26)16-23-21-9-8-18-15-20(27-29-4)10-13-24(18,2)22(21)11-14-25(23,26)3/h15,19,21-23H,5-14,16H2,1-4H3/b27-20+/t19-,21-,22+,23+,24+,25+,26+/m1/s1.
What are the key properties of 1-[(2E,4aR,4bS,6aS,6bS,10aR,11aS,11bR)-2-methoxyimino-4a,6a-dimethyl-4,4b,5,6,7,8,9,10,10a,11,11a,11b,12,13-tetradecahydro-3H-indeno[2,1-a]phenanthren-6b-yl]ethanone?
1-[(2E,4aR,4bS,6aS,6bS,10aR,11aS,11bR)-2-methoxyimino-4a,6a-dimethyl-4,4b,5,6,7,8,9,10,10a,11,11a,11b,12,13-tetradecahydro-3H-indeno[2,1-a]phenanthren-6b-yl]ethanone has a molecular weight of 397.60 g/mol, XLogP of 6.33, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2E,4aR,4bS,6aS,6bS,10aR,11aS,11bR)-2-methoxyimino-4a,6a-dimethyl-4,4b,5,6,7,8,9,10,10a,11,11a,11b,12,13-tetradecahydro-3H-indeno[2,1-a]phenanthren-6b-yl]ethanone is sourced from PubChem (CID 24895689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).