[(8R,9S,10R,13R,14S,17R)-17-acetyl-6-formyl-3-methoxy-10,13-dimethyl-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl] acetate

C25H34O5 — CID 125034622

IUPAC[(8R,9S,10R,13R,14S,17R)-17-acetyl-6-formyl-3-methoxy-10,13-dimethyl-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl] acetate
SMILESCOC1=CC2=C(C=O)C[C@@H]3[C@H](CC[C@]4(C)[C@H]3CC[C@]4(OC(C)=O)C(C)=O)[C@@]2(C)CC1
InChIInChI=1S/C25H34O5/c1-15(27)25(30-16(2)28)11-8-21-19-12-17(14-26)22-13-18(29-5)6-9-23(22,3)20(19)7-10-24(21,25)4/h13-14,19-21H,6-12H2,1-5H3/t19-,20+,21+,23-,24-,25+/m1/s1
InChIKeyKPFBUSLHFFWMAI-LAASSQBPSA-N
MW414.54 g/mol
LogP4.55
Rot. Bonds4

About [(8R,9S,10R,13R,14S,17R)-17-acetyl-6-formyl-3-methoxy-10,13-dimethyl-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl] acetate

[(8R,9S,10R,13R,14S,17R)-17-acetyl-6-formyl-3-methoxy-10,13-dimethyl-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl] acetate (PubChem CID 125034622) has the molecular formula C25H34O5 and a molecular weight of 414.54 g/mol. Its IUPAC name is [(8R,9S,10R,13R,14S,17R)-17-acetyl-6-formyl-3-methoxy-10,13-dimethyl-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl] acetate.

Molecular Properties

Compound Name[(8R,9S,10R,13R,14S,17R)-17-acetyl-6-formyl-3-methoxy-10,13-dimethyl-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl] acetate
PubChem CID125034622
Molecular FormulaC25H34O5
Molecular Weight414.54 g/mol
Exact Mass414.24
IUPAC Name[(8R,9S,10R,13R,14S,17R)-17-acetyl-6-formyl-3-methoxy-10,13-dimethyl-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl] acetate
SMILESCOC1=CC2=C(C=O)C[C@@H]3[C@H](CC[C@]4(C)[C@H]3CC[C@]4(OC(C)=O)C(C)=O)[C@@]2(C)CC1
InChIInChI=1S/C25H34O5/c1-15(27)25(30-16(2)28)11-8-21-19-12-17(14-26)22-13-18(29-5)6-9-23(22,3)20(19)7-10-24(21,25)4/h13-14,19-21H,6-12H2,1-5H3/t19-,20+,21+,23-,24-,25+/m1/s1
InChIKeyKPFBUSLHFFWMAI-LAASSQBPSA-N
XLogP4.55
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.54
LogP ≤ 54.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [(8R,9S,10R,13R,14S,17R)-17-acetyl-6-formyl-3-methoxy-10,13-dimethyl-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl] acetate with MolForge

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Related Compounds

[(10R,13S,17R)-17-acetyl-3-ethoxy-10,13-dimethyl-6-(trifluoromethyl)-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl] acetate
CID 171035083
[(10R,13S,17R)-17-acetyl-10,13-dimethyl-6-methylidene-3-oxo-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl] acetate
CID 25154465
[(8R,9R,10R,13S,14S,17R)-17-acetyl-6-(dibromomethylidene)-10,13-dimethyl-3-oxo-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl] acetate
CID 50986310
[(8R,9S,10R,13S,14R,17R)-17-acetyl-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate
CID 11875277
[(8S,9R,10R,13S,14R,17S)-17-acetyl-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate
CID 7001304
[(6S,8S,9R,10R,13S,14R,17S)-17-acetyl-6,10,13-trimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate
CID 42052062
[(6R,8R,9S,10R,13S,14S,17S)-17-acetyl-6-hydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate
CID 172970099
[(6R,8R,9R,10R,13S,14R,17R)-17-acetyl-6-hydroxy-6,10,13-trimethyl-3-oxo-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl] acetate
CID 124514831
[(8R,9S,10R,13S,14S)-17-acetyl-6,10,13-trimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate
CID 172970124
[(6R,8R,9R,10R,13S,14S,17S)-17-acetyl-6,10,13-trimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate
CID 941451
[(3R,8R,9R,10R,13R,14R,17R)-17-acetyl-3-hydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl] acetate
CID 125034636
[(8R,9S,10R,13S,14S,17R)-17-acetyl-6-(methoxymethyl)-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate
CID 91607551

Frequently Asked Questions

What is the IUPAC name of [(8R,9S,10R,13R,14S,17R)-17-acetyl-6-formyl-3-methoxy-10,13-dimethyl-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl] acetate?
The IUPAC name of [(8R,9S,10R,13R,14S,17R)-17-acetyl-6-formyl-3-methoxy-10,13-dimethyl-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl] acetate (CID 125034622) is [(8R,9S,10R,13R,14S,17R)-17-acetyl-6-formyl-3-methoxy-10,13-dimethyl-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl] acetate.
What is the SMILES notation for [(8R,9S,10R,13R,14S,17R)-17-acetyl-6-formyl-3-methoxy-10,13-dimethyl-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl] acetate?
The canonical SMILES for [(8R,9S,10R,13R,14S,17R)-17-acetyl-6-formyl-3-methoxy-10,13-dimethyl-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl] acetate is COC1=CC2=C(C=O)C[C@@H]3[C@H](CC[C@]4(C)[C@H]3CC[C@]4(OC(C)=O)C(C)=O)[C@@]2(C)CC1.
What is the InChIKey of [(8R,9S,10R,13R,14S,17R)-17-acetyl-6-formyl-3-methoxy-10,13-dimethyl-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl] acetate?
The InChIKey is KPFBUSLHFFWMAI-LAASSQBPSA-N. The full InChI is InChI=1S/C25H34O5/c1-15(27)25(30-16(2)28)11-8-21-19-12-17(14-26)22-13-18(29-5)6-9-23(22,3)20(19)7-10-24(21,25)4/h13-14,19-21H,6-12H2,1-5H3/t19-,20+,21+,23-,24-,25+/m1/s1.
What are the key properties of [(8R,9S,10R,13R,14S,17R)-17-acetyl-6-formyl-3-methoxy-10,13-dimethyl-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl] acetate?
[(8R,9S,10R,13R,14S,17R)-17-acetyl-6-formyl-3-methoxy-10,13-dimethyl-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl] acetate has a molecular weight of 414.54 g/mol, XLogP of 4.55, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(8R,9S,10R,13R,14S,17R)-17-acetyl-6-formyl-3-methoxy-10,13-dimethyl-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl] acetate is sourced from PubChem (CID 125034622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).