ethyl N-[(E)-1-[(3S,8S,9S,10R,13S,14R)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-yl]ethylideneamino]carbamate

C24H36N2O3 — CID 11872920

IUPACethyl N-[(E)-1-[(3S,8S,9S,10R,13S,14R)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-yl]ethylideneamino]carbamate
SMILESCCOC(=O)N/N=C(\C)C1=CC[C@@H]2[C@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C24H36N2O3/c1-5-29-22(28)26-25-15(2)19-8-9-20-18-7-6-16-14-17(27)10-12-23(16,3)21(18)11-13-24(19,20)4/h6,8,17-18,20-21,27H,5,7,9-14H2,1-4H3,(H,26,28)/b25-15+/t17-,18+,20+,21-,23-,24+/m0/s1
InChIKeyLJXRMMRZNQCIDI-RBINOVJHSA-N
MW400.56 g/mol
LogP4.97
Rot. Bonds3

About ethyl N-[(E)-1-[(3S,8S,9S,10R,13S,14R)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-yl]ethylideneamino]carbamate

ethyl N-[(E)-1-[(3S,8S,9S,10R,13S,14R)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-yl]ethylideneamino]carbamate (PubChem CID 11872920) has the molecular formula C24H36N2O3 and a molecular weight of 400.56 g/mol. Its IUPAC name is ethyl N-[(E)-1-[(3S,8S,9S,10R,13S,14R)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-yl]ethylideneamino]carbamate.

Molecular Properties

Compound Nameethyl N-[(E)-1-[(3S,8S,9S,10R,13S,14R)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-yl]ethylideneamino]carbamate
PubChem CID11872920
Molecular FormulaC24H36N2O3
Molecular Weight400.56 g/mol
Exact Mass400.27
IUPAC Nameethyl N-[(E)-1-[(3S,8S,9S,10R,13S,14R)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-yl]ethylideneamino]carbamate
SMILESCCOC(=O)N/N=C(\C)C1=CC[C@@H]2[C@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C24H36N2O3/c1-5-29-22(28)26-25-15(2)19-8-9-20-18-7-6-16-14-17(27)10-12-23(16,3)21(18)11-13-24(19,20)4/h6,8,17-18,20-21,27H,5,7,9-14H2,1-4H3,(H,26,28)/b25-15+/t17-,18+,20+,21-,23-,24+/m0/s1
InChIKeyLJXRMMRZNQCIDI-RBINOVJHSA-N
XLogP4.97
TPSA70.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.56
LogP ≤ 54.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze ethyl N-[(E)-1-[(3S,8S,9S,10R,13S,14R)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-yl]ethylideneamino]carbamate with MolForge

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Related Compounds

ethyl N-[1-[(1R,2S,4R,6R,7S,10S,11R,14S)-14-hydroxy-7,11-dimethyl-5-oxapentacyclo[8.8.0.02,7.04,6.011,16]octadec-16-en-6-yl]ethylideneamino]carbamate
CID 88744342
(8R,9S,10R,13S,14S)-17-[(Z)-N-hydroxy-C-methylcarbonimidoyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 91693295
1-[(3R,8S,9R,10R,13S,14R)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone
CID 7092813
ethyl N-[(Z)-1-[(3S,8R,9S,10R,13S,14S,16R,17R)-17-azido-3,16-dihydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]ethylideneamino]carbamate
CID 20844440
ethyl N-[1-[(3S,10R,13S,16R,17S)-16-amino-17-azido-3-hydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]ethylideneamino]carbamate
CID 23267935
(3R,8R,9S,10R,13S,14S)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthrene-17-carboxylic acid
CID 21140618
10,13-dimethyl-17-[(E)-pent-2-en-2-yl]-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 23297673
(3S,8R,9S,10R,13S,14S)-17-[N-[2-(diethylamino)ethoxy]-C-methylcarbonimidoyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 118646724
10,13-dimethyl-17-[(Z)-C-methyl-N-phenylmethoxycarbonimidoyl]-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 90308614
(3S,10R,13S)-10,13-dimethyl-17-propan-2-yl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 54483340
(NE)-N-[1-[(3S,10R,13S)-3-hydrazinyl-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-yl]ethylidene]hydroxylamine
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1-[(1R,3R,8S,9S,10R,13S,14S)-1,3-dihydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone
CID 102444971

Frequently Asked Questions

What is the IUPAC name of ethyl N-[(E)-1-[(3S,8S,9S,10R,13S,14R)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-yl]ethylideneamino]carbamate?
The IUPAC name of ethyl N-[(E)-1-[(3S,8S,9S,10R,13S,14R)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-yl]ethylideneamino]carbamate (CID 11872920) is ethyl N-[(E)-1-[(3S,8S,9S,10R,13S,14R)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-yl]ethylideneamino]carbamate.
What is the SMILES notation for ethyl N-[(E)-1-[(3S,8S,9S,10R,13S,14R)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-yl]ethylideneamino]carbamate?
The canonical SMILES for ethyl N-[(E)-1-[(3S,8S,9S,10R,13S,14R)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-yl]ethylideneamino]carbamate is CCOC(=O)N/N=C(\C)C1=CC[C@@H]2[C@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C.
What is the InChIKey of ethyl N-[(E)-1-[(3S,8S,9S,10R,13S,14R)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-yl]ethylideneamino]carbamate?
The InChIKey is LJXRMMRZNQCIDI-RBINOVJHSA-N. The full InChI is InChI=1S/C24H36N2O3/c1-5-29-22(28)26-25-15(2)19-8-9-20-18-7-6-16-14-17(27)10-12-23(16,3)21(18)11-13-24(19,20)4/h6,8,17-18,20-21,27H,5,7,9-14H2,1-4H3,(H,26,28)/b25-15+/t17-,18+,20+,21-,23-,24+/m0/s1.
What are the key properties of ethyl N-[(E)-1-[(3S,8S,9S,10R,13S,14R)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-yl]ethylideneamino]carbamate?
ethyl N-[(E)-1-[(3S,8S,9S,10R,13S,14R)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-yl]ethylideneamino]carbamate has a molecular weight of 400.56 g/mol, XLogP of 4.97, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[(E)-1-[(3S,8S,9S,10R,13S,14R)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-yl]ethylideneamino]carbamate is sourced from PubChem (CID 11872920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).