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

C23H37NO3 — CID 91714384

IUPAC17-[(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
SMILESCCO/N=C(\C)C1(O)CCC2C3CC=C4CC(O)CCC4(C)C3CCC21C
InChIInChI=1S/C23H37NO3/c1-5-27-24-15(2)23(26)13-10-20-18-7-6-16-14-17(25)8-11-21(16,3)19(18)9-12-22(20,23)4/h6,17-20,25-26H,5,7-14H2,1-4H3/b24-15+
InChIKeyPSCDFPMOIHEZTK-BUVRLJJBSA-N
MW375.55 g/mol
LogP4.45
Rot. Bonds3

About 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

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 (PubChem CID 91714384) has the molecular formula C23H37NO3 and a molecular weight of 375.55 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name17-[(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
PubChem CID91714384
Molecular FormulaC23H37NO3
Molecular Weight375.55 g/mol
Exact Mass375.28
IUPAC Name17-[(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
SMILESCCO/N=C(\C)C1(O)CCC2C3CC=C4CC(O)CCC4(C)C3CCC21C
InChIInChI=1S/C23H37NO3/c1-5-27-24-15(2)23(26)13-10-20-18-7-6-16-14-17(25)8-11-21(16,3)19(18)9-12-22(20,23)4/h6,17-20,25-26H,5,7-14H2,1-4H3/b24-15+
InChIKeyPSCDFPMOIHEZTK-BUVRLJJBSA-N
XLogP4.45
TPSA62.05 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.55
LogP ≤ 54.45
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'}

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Related Compounds

methyl (17S)-3,17-dihydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-17-carboxylate
CID 45044744
methyl (3R,8R,9R,10R,13R,14R,17S)-3,17-dihydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-17-carboxylate
CID 125027885
[2-(3,17-dihydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl)-2-oxoethyl] acetate
CID 3106526
2-bromo-1-[(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]ethanone
CID 23253654
(17R)-10,13-dimethyl-17-prop-2-enyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,17-diol
CID 2748224
2,2,2-trideuterio-1-[(10R,13S,17R)-3,17-dihydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]ethanone
CID 171036127
1-[(1R,4aS,4bR,8S,10aR,10bS,12aS)-1,8-dihydroxy-10a,12a-dimethyl-3,4,4a,4b,5,7,8,9,10,10b,11,12-dodecahydro-2H-chrysen-1-yl]ethanone
CID 71405190
(3S,8S,9R,10R,13S,14S,17S)-10,13-dimethylspiro[1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-17,2'-oxirane]-3-ol
CID 7725229
(17R)-10,13-dimethylspiro[1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-17,2'-oxirane]-3-ol
CID 131965784
(3R,8S,9S,10R,13S,14R,17S)-10,13-dimethylspiro[1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-17,2'-oxirane]-3-ol
CID 11914255
(8R,9R,10R,13S,14S)-17-bromo-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,17-diol
CID 91425385
(3R,8R,9S,10R,13S,14S,17S)-10,13-dimethylspiro[1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-17,2'-oxirane]-3-ol
CID 95560712

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCO/N=C(\C)C1(O)CCC2C3CC=C4CC(O)CCC4(C)C3CCC21C.
What is the InChIKey of 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?
The InChIKey is PSCDFPMOIHEZTK-BUVRLJJBSA-N. The full InChI is InChI=1S/C23H37NO3/c1-5-27-24-15(2)23(26)13-10-20-18-7-6-16-14-17(25)8-11-21(16,3)19(18)9-12-22(20,23)4/h6,17-20,25-26H,5,7-14H2,1-4H3/b24-15+.
What are the key properties of 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?
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 has a molecular weight of 375.55 g/mol, XLogP of 4.45, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 91714384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).