[(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

C26H34N2O4 — CID 172549369

IUPAC[(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
SMILESCOc1cn(C2=C(C=O)CC3C4CC=C5C[C@@H](OC(C)=O)CC[C@]5(C)C4CC[C@]23C)cn1
InChIInChI=1S/C26H34N2O4/c1-16(30)32-19-7-9-25(2)18(12-19)5-6-20-21(25)8-10-26(3)22(20)11-17(14-29)24(26)28-13-23(31-4)27-15-28/h5,13-15,19-22H,6-12H2,1-4H3/t19-,20?,21?,22?,25-,26-/m0/s1
InChIKeyYUDVLSMERPFCDM-ULLPPOAPSA-N
MW438.57 g/mol
LogP4.81
Rot. Bonds4

About [(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

[(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 (PubChem CID 172549369) has the molecular formula C26H34N2O4 and a molecular weight of 438.57 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID172549369
Molecular FormulaC26H34N2O4
Molecular Weight438.57 g/mol
Exact Mass438.25
IUPAC Name[(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
SMILESCOc1cn(C2=C(C=O)CC3C4CC=C5C[C@@H](OC(C)=O)CC[C@]5(C)C4CC[C@]23C)cn1
InChIInChI=1S/C26H34N2O4/c1-16(30)32-19-7-9-25(2)18(12-19)5-6-20-21(25)8-10-26(3)22(20)11-17(14-29)24(26)28-13-23(31-4)27-15-28/h5,13-15,19-22H,6-12H2,1-4H3/t19-,20?,21?,22?,25-,26-/m0/s1
InChIKeyYUDVLSMERPFCDM-ULLPPOAPSA-N
XLogP4.81
TPSA70.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.57
LogP ≤ 54.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [(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 with MolForge

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Related Compounds

(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,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,10R,13S)-10,13-dimethyl-17-(4-methylimidazol-1-yl)-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 172549397
[(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
[(3R,8R,9R,10R,13S,14R,17Z)-17-ethylidene-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 124915245
[(3S,10R)-10,13-dimethyl-17-oxo-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 143189890
[(3S,8R,9S,10R,13S,14R)-10,13-dimethyl-17-oxo-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 11878079
[(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
[(3R,8S,9S,10R,13S,14R)-17-acetyl-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 124898947
(10,13-dimethyl-17-prop-2-enylidene-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl) acetate
CID 5151149
[(3S,8R,9S,14S)-17-acetyl-10,13,16-trimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 44725893
[(1R,2S,8R,11S,12R,15S)-12-methyl-15-pentacyclo[9.8.0.02,8.05,8.012,17]nonadeca-5,17-dienyl] acetate
CID 90164986

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is COc1cn(C2=C(C=O)CC3C4CC=C5C[C@@H](OC(C)=O)CC[C@]5(C)C4CC[C@]23C)cn1.
What is the InChIKey of [(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?
The InChIKey is YUDVLSMERPFCDM-ULLPPOAPSA-N. The full InChI is InChI=1S/C26H34N2O4/c1-16(30)32-19-7-9-25(2)18(12-19)5-6-20-21(25)8-10-26(3)22(20)11-17(14-29)24(26)28-13-23(31-4)27-15-28/h5,13-15,19-22H,6-12H2,1-4H3/t19-,20?,21?,22?,25-,26-/m0/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 438.57 g/mol, XLogP of 4.81, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 172549369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).