[(9S,13S)-5-acetyl-7,9,13-trimethyl-5,6-diazapentacyclo[10.8.0.02,9.04,8.013,18]icosa-4(8),6,18-trien-16-yl] acetate

C25H34N2O3 — CID 23856041

IUPAC[(9S,13S)-5-acetyl-7,9,13-trimethyl-5,6-diazapentacyclo[10.8.0.02,9.04,8.013,18]icosa-4(8),6,18-trien-16-yl] acetate
SMILESCC(=O)OC1CC[C@]2(C)C(=CCC3C2CC[C@]2(C)c4c(C)nn(C(C)=O)c4CC32)C1
InChIInChI=1S/C25H34N2O3/c1-14-23-22(27(26-14)15(2)28)13-21-19-7-6-17-12-18(30-16(3)29)8-10-24(17,4)20(19)9-11-25(21,23)5/h6,18-21H,7-13H2,1-5H3/t18?,19?,20?,21?,24-,25+/m1/s1
InChIKeyLFSRWPRCKLPVBQ-PTLPYPPTSA-N
MW410.56 g/mol
LogP4.76
Rot. Bonds1

About [(9S,13S)-5-acetyl-7,9,13-trimethyl-5,6-diazapentacyclo[10.8.0.02,9.04,8.013,18]icosa-4(8),6,18-trien-16-yl] acetate

[(9S,13S)-5-acetyl-7,9,13-trimethyl-5,6-diazapentacyclo[10.8.0.02,9.04,8.013,18]icosa-4(8),6,18-trien-16-yl] acetate (PubChem CID 23856041) has the molecular formula C25H34N2O3 and a molecular weight of 410.56 g/mol. Its IUPAC name is [(9S,13S)-5-acetyl-7,9,13-trimethyl-5,6-diazapentacyclo[10.8.0.02,9.04,8.013,18]icosa-4(8),6,18-trien-16-yl] acetate.

Molecular Properties

Compound Name[(9S,13S)-5-acetyl-7,9,13-trimethyl-5,6-diazapentacyclo[10.8.0.02,9.04,8.013,18]icosa-4(8),6,18-trien-16-yl] acetate
PubChem CID23856041
Molecular FormulaC25H34N2O3
Molecular Weight410.56 g/mol
Exact Mass410.26
IUPAC Name[(9S,13S)-5-acetyl-7,9,13-trimethyl-5,6-diazapentacyclo[10.8.0.02,9.04,8.013,18]icosa-4(8),6,18-trien-16-yl] acetate
SMILESCC(=O)OC1CC[C@]2(C)C(=CCC3C2CC[C@]2(C)c4c(C)nn(C(C)=O)c4CC32)C1
InChIInChI=1S/C25H34N2O3/c1-14-23-22(27(26-14)15(2)28)13-21-19-7-6-17-12-18(30-16(3)29)8-10-24(17,4)20(19)9-11-25(21,23)5/h6,18-21H,7-13H2,1-5H3/t18?,19?,20?,21?,24-,25+/m1/s1
InChIKeyLFSRWPRCKLPVBQ-PTLPYPPTSA-N
XLogP4.76
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.56
LogP ≤ 54.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[(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
[(3R,8S,9R,10R,13S,14R)-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 124721492
[(3S,8S,9S,10R,13S,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 11871360
[(3S,8R,9S,10R,13S,14S)-16-[(1,3-dimethylpyrazol-4-yl)methylidene]-10,13-dimethyl-17-oxo-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 171131486
[(10R,13S)-17-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 154522879
[(3S,8R,9S,10R,13S,14S,17R)-17-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 14320349
(10,13,17-trimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl) acetate
CID 13275729
[(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)-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)-17-iodo-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 91668376
[(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
[(16E)-10,13-dimethyl-17-oxo-16-(pyrrolidin-1-ylmethylidene)-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 5358289

Frequently Asked Questions

What is the IUPAC name of [(9S,13S)-5-acetyl-7,9,13-trimethyl-5,6-diazapentacyclo[10.8.0.02,9.04,8.013,18]icosa-4(8),6,18-trien-16-yl] acetate?
The IUPAC name of [(9S,13S)-5-acetyl-7,9,13-trimethyl-5,6-diazapentacyclo[10.8.0.02,9.04,8.013,18]icosa-4(8),6,18-trien-16-yl] acetate (CID 23856041) is [(9S,13S)-5-acetyl-7,9,13-trimethyl-5,6-diazapentacyclo[10.8.0.02,9.04,8.013,18]icosa-4(8),6,18-trien-16-yl] acetate.
What is the SMILES notation for [(9S,13S)-5-acetyl-7,9,13-trimethyl-5,6-diazapentacyclo[10.8.0.02,9.04,8.013,18]icosa-4(8),6,18-trien-16-yl] acetate?
The canonical SMILES for [(9S,13S)-5-acetyl-7,9,13-trimethyl-5,6-diazapentacyclo[10.8.0.02,9.04,8.013,18]icosa-4(8),6,18-trien-16-yl] acetate is CC(=O)OC1CC[C@]2(C)C(=CCC3C2CC[C@]2(C)c4c(C)nn(C(C)=O)c4CC32)C1.
What is the InChIKey of [(9S,13S)-5-acetyl-7,9,13-trimethyl-5,6-diazapentacyclo[10.8.0.02,9.04,8.013,18]icosa-4(8),6,18-trien-16-yl] acetate?
The InChIKey is LFSRWPRCKLPVBQ-PTLPYPPTSA-N. The full InChI is InChI=1S/C25H34N2O3/c1-14-23-22(27(26-14)15(2)28)13-21-19-7-6-17-12-18(30-16(3)29)8-10-24(17,4)20(19)9-11-25(21,23)5/h6,18-21H,7-13H2,1-5H3/t18?,19?,20?,21?,24-,25+/m1/s1.
What are the key properties of [(9S,13S)-5-acetyl-7,9,13-trimethyl-5,6-diazapentacyclo[10.8.0.02,9.04,8.013,18]icosa-4(8),6,18-trien-16-yl] acetate?
[(9S,13S)-5-acetyl-7,9,13-trimethyl-5,6-diazapentacyclo[10.8.0.02,9.04,8.013,18]icosa-4(8),6,18-trien-16-yl] acetate has a molecular weight of 410.56 g/mol, XLogP of 4.76, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(9S,13S)-5-acetyl-7,9,13-trimethyl-5,6-diazapentacyclo[10.8.0.02,9.04,8.013,18]icosa-4(8),6,18-trien-16-yl] acetate is sourced from PubChem (CID 23856041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).