[(3S,8R,9S,10R,13S,14S)-16-formyl-10,13-dimethyl-17-(1,2,4-triazol-1-yl)-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] (E)-3-(4-formylphenyl)prop-2-enoate

C32H35N3O4 — CID 91827672

IUPAC[(3S,8R,9S,10R,13S,14S)-16-formyl-10,13-dimethyl-17-(1,2,4-triazol-1-yl)-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] (E)-3-(4-formylphenyl)prop-2-enoate
SMILESC[C@]12CC[C@H](OC(=O)/C=C/c3ccc(C=O)cc3)CC1=CC[C@@H]1[C@@H]2CC[C@]2(C)C(n3cncn3)=C(C=O)C[C@@H]12
InChIInChI=1S/C32H35N3O4/c1-31-13-11-25(39-29(38)10-7-21-3-5-22(17-36)6-4-21)16-24(31)8-9-26-27(31)12-14-32(2)28(26)15-23(18-37)30(32)35-20-33-19-34-35/h3-8,10,17-20,25-28H,9,11-16H2,1-2H3/b10-7+/t25-,26+,27-,28-,31-,32-/m0/s1
InChIKeyPHGGXUHLNTZDCX-FGODKBISSA-N
MW525.65 g/mol
LogP5.70
Rot. Bonds6

About [(3S,8R,9S,10R,13S,14S)-16-formyl-10,13-dimethyl-17-(1,2,4-triazol-1-yl)-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] (E)-3-(4-formylphenyl)prop-2-enoate

[(3S,8R,9S,10R,13S,14S)-16-formyl-10,13-dimethyl-17-(1,2,4-triazol-1-yl)-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] (E)-3-(4-formylphenyl)prop-2-enoate (PubChem CID 91827672) has the molecular formula C32H35N3O4 and a molecular weight of 525.65 g/mol. Its IUPAC name is [(3S,8R,9S,10R,13S,14S)-16-formyl-10,13-dimethyl-17-(1,2,4-triazol-1-yl)-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] (E)-3-(4-formylphenyl)prop-2-enoate.

Molecular Properties

Compound Name[(3S,8R,9S,10R,13S,14S)-16-formyl-10,13-dimethyl-17-(1,2,4-triazol-1-yl)-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] (E)-3-(4-formylphenyl)prop-2-enoate
PubChem CID91827672
Molecular FormulaC32H35N3O4
Molecular Weight525.65 g/mol
Exact Mass525.26
IUPAC Name[(3S,8R,9S,10R,13S,14S)-16-formyl-10,13-dimethyl-17-(1,2,4-triazol-1-yl)-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] (E)-3-(4-formylphenyl)prop-2-enoate
SMILESC[C@]12CC[C@H](OC(=O)/C=C/c3ccc(C=O)cc3)CC1=CC[C@@H]1[C@@H]2CC[C@]2(C)C(n3cncn3)=C(C=O)C[C@@H]12
InChIInChI=1S/C32H35N3O4/c1-31-13-11-25(39-29(38)10-7-21-3-5-22(17-36)6-4-21)16-24(31)8-9-26-27(31)12-14-32(2)28(26)15-23(18-37)30(32)35-20-33-19-34-35/h3-8,10,17-20,25-28H,9,11-16H2,1-2H3/b10-7+/t25-,26+,27-,28-,31-,32-/m0/s1
InChIKeyPHGGXUHLNTZDCX-FGODKBISSA-N
XLogP5.70
TPSA91.15 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.65
LogP ≤ 55.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze [(3S,8R,9S,10R,13S,14S)-16-formyl-10,13-dimethyl-17-(1,2,4-triazol-1-yl)-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] (E)-3-(4-formylphenyl)prop-2-enoate with MolForge

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Related Compounds

[(3S,8R,9S,10R,13S,14S)-16-formyl-10,13-dimethyl-17-(1,2,4-triazol-1-yl)-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] 4-(trifluoromethyl)benzoate
CID 72707605
(16-formyl-17-imidazol-1-yl-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl) acetate
CID 18431081
[(3S,8R,9S,10R,13S,14S)-16-formyl-10,13-dimethyl-17-pyrazol-1-yl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] 4-fluorobenzoate
CID 72707470
[(3S,10R,13S)-16-formyl-17-(4-methoxyimidazol-1-yl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 172549369
[(3S,10R,13S)-17-(benzotriazol-1-yl)-16-formyl-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 59842319
[(3S,8R,9S,10R,13S,14S)-17-(4-fluorophenyl)-16-formyl-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 71817063
(3S,8R,9S,10R,13S,14S)-10,13-dimethyl-17-(1,2,4-triazol-1-yl)-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 15462429
[(3S,10R,13S)-17-(benzimidazol-1-yl)-10,13-dimethyl-16-(methyliminomethyl)-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 118585301
[(3S,8S,9R,10R,13R,14R,17R)-10,13-dimethyl-17-octyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate
CID 124898646
[(3S,8S,9S,10R,13R,14S,17S)-10,13-dimethyl-17-(3-phenylprop-2-enoyl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 71401421
[(3S,8S,9S,10R,13S,14S,17S)-10,13-dimethyl-17-[(E)-3-(4-nitrophenyl)prop-2-enoyl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 71615449
[17-(5-ethyl-6-methylheptan-2-yl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
CID 175620116

Frequently Asked Questions

What is the IUPAC name of [(3S,8R,9S,10R,13S,14S)-16-formyl-10,13-dimethyl-17-(1,2,4-triazol-1-yl)-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] (E)-3-(4-formylphenyl)prop-2-enoate?
The IUPAC name of [(3S,8R,9S,10R,13S,14S)-16-formyl-10,13-dimethyl-17-(1,2,4-triazol-1-yl)-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] (E)-3-(4-formylphenyl)prop-2-enoate (CID 91827672) is [(3S,8R,9S,10R,13S,14S)-16-formyl-10,13-dimethyl-17-(1,2,4-triazol-1-yl)-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] (E)-3-(4-formylphenyl)prop-2-enoate.
What is the SMILES notation for [(3S,8R,9S,10R,13S,14S)-16-formyl-10,13-dimethyl-17-(1,2,4-triazol-1-yl)-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] (E)-3-(4-formylphenyl)prop-2-enoate?
The canonical SMILES for [(3S,8R,9S,10R,13S,14S)-16-formyl-10,13-dimethyl-17-(1,2,4-triazol-1-yl)-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] (E)-3-(4-formylphenyl)prop-2-enoate is C[C@]12CC[C@H](OC(=O)/C=C/c3ccc(C=O)cc3)CC1=CC[C@@H]1[C@@H]2CC[C@]2(C)C(n3cncn3)=C(C=O)C[C@@H]12.
What is the InChIKey of [(3S,8R,9S,10R,13S,14S)-16-formyl-10,13-dimethyl-17-(1,2,4-triazol-1-yl)-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] (E)-3-(4-formylphenyl)prop-2-enoate?
The InChIKey is PHGGXUHLNTZDCX-FGODKBISSA-N. The full InChI is InChI=1S/C32H35N3O4/c1-31-13-11-25(39-29(38)10-7-21-3-5-22(17-36)6-4-21)16-24(31)8-9-26-27(31)12-14-32(2)28(26)15-23(18-37)30(32)35-20-33-19-34-35/h3-8,10,17-20,25-28H,9,11-16H2,1-2H3/b10-7+/t25-,26+,27-,28-,31-,32-/m0/s1.
What are the key properties of [(3S,8R,9S,10R,13S,14S)-16-formyl-10,13-dimethyl-17-(1,2,4-triazol-1-yl)-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] (E)-3-(4-formylphenyl)prop-2-enoate?
[(3S,8R,9S,10R,13S,14S)-16-formyl-10,13-dimethyl-17-(1,2,4-triazol-1-yl)-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] (E)-3-(4-formylphenyl)prop-2-enoate has a molecular weight of 525.65 g/mol, XLogP of 5.70, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,8R,9S,10R,13S,14S)-16-formyl-10,13-dimethyl-17-(1,2,4-triazol-1-yl)-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] (E)-3-(4-formylphenyl)prop-2-enoate is sourced from PubChem (CID 91827672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).