[(6S,8S,10R,13S,14S,16S,17S)-17-acetyl-6,10,13-trimethyl-3-oxo-1,2,6,7,8,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-16-yl]methyl propanoate

C26H36O4 — CID 56627863

IUPAC[(6S,8S,10R,13S,14S,16S,17S)-17-acetyl-6,10,13-trimethyl-3-oxo-1,2,6,7,8,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-16-yl]methyl propanoate
SMILESCCC(=O)OC[C@H]1C[C@H]2[C@@H]3C[C@H](C)C4=CC(=O)CC[C@]4(C)C3=CC[C@]2(C)[C@H]1C(C)=O
InChIInChI=1S/C26H36O4/c1-6-23(29)30-14-17-12-22-19-11-15(2)21-13-18(28)7-9-25(21,4)20(19)8-10-26(22,5)24(17)16(3)27/h8,13,15,17,19,22,24H,6-7,9-12,14H2,1-5H3/t15-,17+,19+,22-,24-,25+,26-/m0/s1
InChIKeyYIOSNOBJUNXQQJ-MNBMETOHSA-N
MW412.57 g/mol
LogP5.07
Rot. Bonds4

About [(6S,8S,10R,13S,14S,16S,17S)-17-acetyl-6,10,13-trimethyl-3-oxo-1,2,6,7,8,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-16-yl]methyl propanoate

[(6S,8S,10R,13S,14S,16S,17S)-17-acetyl-6,10,13-trimethyl-3-oxo-1,2,6,7,8,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-16-yl]methyl propanoate (PubChem CID 56627863) has the molecular formula C26H36O4 and a molecular weight of 412.57 g/mol. Its IUPAC name is [(6S,8S,10R,13S,14S,16S,17S)-17-acetyl-6,10,13-trimethyl-3-oxo-1,2,6,7,8,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-16-yl]methyl propanoate.

Molecular Properties

Compound Name[(6S,8S,10R,13S,14S,16S,17S)-17-acetyl-6,10,13-trimethyl-3-oxo-1,2,6,7,8,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-16-yl]methyl propanoate
PubChem CID56627863
Molecular FormulaC26H36O4
Molecular Weight412.57 g/mol
Exact Mass412.26
IUPAC Name[(6S,8S,10R,13S,14S,16S,17S)-17-acetyl-6,10,13-trimethyl-3-oxo-1,2,6,7,8,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-16-yl]methyl propanoate
SMILESCCC(=O)OC[C@H]1C[C@H]2[C@@H]3C[C@H](C)C4=CC(=O)CC[C@]4(C)C3=CC[C@]2(C)[C@H]1C(C)=O
InChIInChI=1S/C26H36O4/c1-6-23(29)30-14-17-12-22-19-11-15(2)21-13-18(28)7-9-25(21,4)20(19)8-10-26(22,5)24(17)16(3)27/h8,13,15,17,19,22,24H,6-7,9-12,14H2,1-5H3/t15-,17+,19+,22-,24-,25+,26-/m0/s1
InChIKeyYIOSNOBJUNXQQJ-MNBMETOHSA-N
XLogP5.07
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.57
LogP ≤ 55.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [(6S,8S,10R,13S,14S,16S,17S)-17-acetyl-6,10,13-trimethyl-3-oxo-1,2,6,7,8,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-16-yl]methyl propanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(6S,8S,10R,13S,14S,16S,17S)-17-acetyl-6,10,13-trimethyl-3-oxo-1,2,6,7,8,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-16-yl]methyl propanoate?
The IUPAC name of [(6S,8S,10R,13S,14S,16S,17S)-17-acetyl-6,10,13-trimethyl-3-oxo-1,2,6,7,8,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-16-yl]methyl propanoate (CID 56627863) is [(6S,8S,10R,13S,14S,16S,17S)-17-acetyl-6,10,13-trimethyl-3-oxo-1,2,6,7,8,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-16-yl]methyl propanoate.
What is the SMILES notation for [(6S,8S,10R,13S,14S,16S,17S)-17-acetyl-6,10,13-trimethyl-3-oxo-1,2,6,7,8,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-16-yl]methyl propanoate?
The canonical SMILES for [(6S,8S,10R,13S,14S,16S,17S)-17-acetyl-6,10,13-trimethyl-3-oxo-1,2,6,7,8,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-16-yl]methyl propanoate is CCC(=O)OC[C@H]1C[C@H]2[C@@H]3C[C@H](C)C4=CC(=O)CC[C@]4(C)C3=CC[C@]2(C)[C@H]1C(C)=O.
What is the InChIKey of [(6S,8S,10R,13S,14S,16S,17S)-17-acetyl-6,10,13-trimethyl-3-oxo-1,2,6,7,8,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-16-yl]methyl propanoate?
The InChIKey is YIOSNOBJUNXQQJ-MNBMETOHSA-N. The full InChI is InChI=1S/C26H36O4/c1-6-23(29)30-14-17-12-22-19-11-15(2)21-13-18(28)7-9-25(21,4)20(19)8-10-26(22,5)24(17)16(3)27/h8,13,15,17,19,22,24H,6-7,9-12,14H2,1-5H3/t15-,17+,19+,22-,24-,25+,26-/m0/s1.
What are the key properties of [(6S,8S,10R,13S,14S,16S,17S)-17-acetyl-6,10,13-trimethyl-3-oxo-1,2,6,7,8,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-16-yl]methyl propanoate?
[(6S,8S,10R,13S,14S,16S,17S)-17-acetyl-6,10,13-trimethyl-3-oxo-1,2,6,7,8,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-16-yl]methyl propanoate has a molecular weight of 412.57 g/mol, XLogP of 5.07, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(6S,8S,10R,13S,14S,16S,17S)-17-acetyl-6,10,13-trimethyl-3-oxo-1,2,6,7,8,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-16-yl]methyl propanoate is sourced from PubChem (CID 56627863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).