ethyl N-[[(8S,9R,10S,13S,14R,17S)-17-acetyl-10,13,17-trimethyl-2,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-3-ylidene]amino]carbamate

C25H36N2O3 — CID 129448198

IUPACethyl N-[[(8S,9R,10S,13S,14R,17S)-17-acetyl-10,13,17-trimethyl-2,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-3-ylidene]amino]carbamate
SMILESCCOC(=O)NN=C1C=C2C=C[C@@H]3[C@H]4CC[C@](C)(C(C)=O)[C@@]4(C)CC[C@H]3[C@]2(C)CC1
InChIInChI=1S/C25H36N2O3/c1-6-30-22(29)27-26-18-9-12-23(3)17(15-18)7-8-19-20(23)10-14-25(5)21(19)11-13-24(25,4)16(2)28/h7-8,15,19-21H,6,9-14H2,1-5H3,(H,27,29)/t19-,20+,21+,23+,24+,25-/m0/s1
InChIKeyGPTJJNOQYVGRQV-ACSXSLCXSA-N
MW412.57 g/mol
LogP5.42
Rot. Bonds3

About ethyl N-[[(8S,9R,10S,13S,14R,17S)-17-acetyl-10,13,17-trimethyl-2,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-3-ylidene]amino]carbamate

ethyl N-[[(8S,9R,10S,13S,14R,17S)-17-acetyl-10,13,17-trimethyl-2,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-3-ylidene]amino]carbamate (PubChem CID 129448198) has the molecular formula C25H36N2O3 and a molecular weight of 412.57 g/mol. Its IUPAC name is ethyl N-[[(8S,9R,10S,13S,14R,17S)-17-acetyl-10,13,17-trimethyl-2,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-3-ylidene]amino]carbamate.

Molecular Properties

Compound Nameethyl N-[[(8S,9R,10S,13S,14R,17S)-17-acetyl-10,13,17-trimethyl-2,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-3-ylidene]amino]carbamate
PubChem CID129448198
Molecular FormulaC25H36N2O3
Molecular Weight412.57 g/mol
Exact Mass412.27
IUPAC Nameethyl N-[[(8S,9R,10S,13S,14R,17S)-17-acetyl-10,13,17-trimethyl-2,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-3-ylidene]amino]carbamate
SMILESCCOC(=O)NN=C1C=C2C=C[C@@H]3[C@H]4CC[C@](C)(C(C)=O)[C@@]4(C)CC[C@H]3[C@]2(C)CC1
InChIInChI=1S/C25H36N2O3/c1-6-30-22(29)27-26-18-9-12-23(3)17(15-18)7-8-19-20(23)10-14-25(5)21(19)11-13-24(25,4)16(2)28/h7-8,15,19-21H,6,9-14H2,1-5H3,(H,27,29)/t19-,20+,21+,23+,24+,25-/m0/s1
InChIKeyGPTJJNOQYVGRQV-ACSXSLCXSA-N
XLogP5.42
TPSA67.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.57
LogP ≤ 55.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze ethyl N-[[(8S,9R,10S,13S,14R,17S)-17-acetyl-10,13,17-trimethyl-2,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-3-ylidene]amino]carbamate with MolForge

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Related Compounds

methyl (8R,9S,10R,13S,14S,17S)-17-(acetyloxymethyl)-10,13-dimethyl-3-oxo-2,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthrene-17-carboxylate
CID 70017227
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
(3Z,10R,13S,17R)-17-ethanehydrazonoyl-3-hydrazinylidene-10,13-dimethyl-2,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-17-ol
CID 17376390
(3Z,8S,9R,10R,13S,14R,17R)-17-ethanehydrazonoyl-3-hydrazinylidene-10,13-dimethyl-2,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-17-ol
CID 51851991
3-hydroxyimino-10,13-dimethylspiro[2,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthrene-17,5'-oxolane]-2'-one
CID 2825536
(8R,9R,10S,13S,14S,17R)-17-acetyl-17-(2-hydroxyethoxy)-10,13-dimethyl-2,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-3-one
CID 91275817
[(8R,9R,10S,13S,14S,17R)-17-acetyl-10,13-dimethyl-16-methylidene-3-oxo-1,2,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-17-yl] acetate
CID 68845161
3-[(8R,9S,10R,13S,14S,17R)-17-hydroxy-10,13-dimethyl-3-oxo-2,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-17-yl]propyl propanoate
CID 70466778
(8R,9S,10R,13R,14S,17S)-17-hydroxy-10,13,17-trimethyl-2,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-3-one
CID 124897067
(8R,9R,10S,13S,14S)-17-acetyl-10,13-dimethyl-1,2,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-3-one
CID 154230465
3-[(8S,9S,10R,13S,14S,17S)-10,13,17-trimethyl-3-oxo-2,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-17-yl]propanoic acid
CID 162018564

Frequently Asked Questions

What is the IUPAC name of ethyl N-[[(8S,9R,10S,13S,14R,17S)-17-acetyl-10,13,17-trimethyl-2,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-3-ylidene]amino]carbamate?
The IUPAC name of ethyl N-[[(8S,9R,10S,13S,14R,17S)-17-acetyl-10,13,17-trimethyl-2,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-3-ylidene]amino]carbamate (CID 129448198) is ethyl N-[[(8S,9R,10S,13S,14R,17S)-17-acetyl-10,13,17-trimethyl-2,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-3-ylidene]amino]carbamate.
What is the SMILES notation for ethyl N-[[(8S,9R,10S,13S,14R,17S)-17-acetyl-10,13,17-trimethyl-2,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-3-ylidene]amino]carbamate?
The canonical SMILES for ethyl N-[[(8S,9R,10S,13S,14R,17S)-17-acetyl-10,13,17-trimethyl-2,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-3-ylidene]amino]carbamate is CCOC(=O)NN=C1C=C2C=C[C@@H]3[C@H]4CC[C@](C)(C(C)=O)[C@@]4(C)CC[C@H]3[C@]2(C)CC1.
What is the InChIKey of ethyl N-[[(8S,9R,10S,13S,14R,17S)-17-acetyl-10,13,17-trimethyl-2,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-3-ylidene]amino]carbamate?
The InChIKey is GPTJJNOQYVGRQV-ACSXSLCXSA-N. The full InChI is InChI=1S/C25H36N2O3/c1-6-30-22(29)27-26-18-9-12-23(3)17(15-18)7-8-19-20(23)10-14-25(5)21(19)11-13-24(25,4)16(2)28/h7-8,15,19-21H,6,9-14H2,1-5H3,(H,27,29)/t19-,20+,21+,23+,24+,25-/m0/s1.
What are the key properties of ethyl N-[[(8S,9R,10S,13S,14R,17S)-17-acetyl-10,13,17-trimethyl-2,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-3-ylidene]amino]carbamate?
ethyl N-[[(8S,9R,10S,13S,14R,17S)-17-acetyl-10,13,17-trimethyl-2,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-3-ylidene]amino]carbamate has a molecular weight of 412.57 g/mol, XLogP of 5.42, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[[(8S,9R,10S,13S,14R,17S)-17-acetyl-10,13,17-trimethyl-2,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-3-ylidene]amino]carbamate is sourced from PubChem (CID 129448198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).