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

C24H38N6O3 — CID 23267935

IUPACethyl 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
SMILESCCOC(=O)NN=C(C)[C@@]1(N=[N+]=[N-])[C@H](N)CC2C3CC=C4C[C@@H](O)CC[C@]4(C)C3CC[C@@]21C
InChIInChI=1S/C24H38N6O3/c1-5-33-21(32)28-27-14(2)24(29-30-26)20(25)13-19-17-7-6-15-12-16(31)8-10-22(15,3)18(17)9-11-23(19,24)4/h6,16-20,31H,5,7-13,25H2,1-4H3,(H,28,32)/t16-,17?,18?,19?,20+,22-,23-,24+/m0/s1
InChIKeyCBCYMRCWFXFNHJ-KNYFFHCESA-N
MW458.61 g/mol
LogP4.42
Rot. Bonds4

About 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

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 (PubChem CID 23267935) has the molecular formula C24H38N6O3 and a molecular weight of 458.61 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nameethyl 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
PubChem CID23267935
Molecular FormulaC24H38N6O3
Molecular Weight458.61 g/mol
Exact Mass458.30
IUPAC Nameethyl 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
SMILESCCOC(=O)NN=C(C)[C@@]1(N=[N+]=[N-])[C@H](N)CC2C3CC=C4C[C@@H](O)CC[C@]4(C)C3CC[C@@]21C
InChIInChI=1S/C24H38N6O3/c1-5-33-21(32)28-27-14(2)24(29-30-26)20(25)13-19-17-7-6-15-12-16(31)8-10-22(15,3)18(17)9-11-23(19,24)4/h6,16-20,31H,5,7-13,25H2,1-4H3,(H,28,32)/t16-,17?,18?,19?,20+,22-,23-,24+/m0/s1
InChIKeyCBCYMRCWFXFNHJ-KNYFFHCESA-N
XLogP4.42
TPSA145.70 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.61
LogP ≤ 54.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Related Compounds

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-[(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
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
17-[(E)-N-ethoxy-C-methylcarbonimidoyl]-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,17-diol
CID 91714384
1-[(3S,8R,9S,10R,13S,14S,17S)-3-hydroxy-17-isocyano-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]ethanone
CID 10712291
1-[(3R,8R,9S,10R,13S,14S,16S,17S)-3,17-dihydroxy-10,13,16-trimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]ethanone
CID 99568427
1-[(3R,8R,9S,10R,13S,14S,16R,17S)-3,17-dihydroxy-10,13,16-trimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]ethanone
CID 99568425
[2-[(3S,8R,9R,10R,13S,14R,16R,17R)-3,17-dihydroxy-10,13,16-trimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
CID 7091660
methyl (2R)-2-[(3S,8R,9S,10R,13S,14S,17R)-3,17-dihydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]propanoate
CID 99571946
(1R,2S,4S,6S,7S,10S,11R,14S)-6-ethanehydrazonoyl-7,11-dimethylpentacyclo[8.8.0.02,7.04,6.011,16]octadec-16-en-14-ol
CID 11078403
(3S,8S,9S,10R,13S,14R,16R)-3,16-dihydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one
CID 162918626
(3S,8S,9R,10R,13S,14R,17R)-17-amino-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 7235978

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCOC(=O)NN=C(C)[C@@]1(N=[N+]=[N-])[C@H](N)CC2C3CC=C4C[C@@H](O)CC[C@]4(C)C3CC[C@@]21C.
What is the InChIKey of 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?
The InChIKey is CBCYMRCWFXFNHJ-KNYFFHCESA-N. The full InChI is InChI=1S/C24H38N6O3/c1-5-33-21(32)28-27-14(2)24(29-30-26)20(25)13-19-17-7-6-15-12-16(31)8-10-22(15,3)18(17)9-11-23(19,24)4/h6,16-20,31H,5,7-13,25H2,1-4H3,(H,28,32)/t16-,17?,18?,19?,20+,22-,23-,24+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 458.61 g/mol, XLogP of 4.42, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 23267935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).