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

C23H32O3 — CID 146681586

IUPACmethyl 2-[(8S,10S,13S,14S,17R)-10,13-dimethyl-3-oxo-1,2,6,7,8,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]propanoate
SMILESCOC(=O)C(C)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)C3=CC[C@]12C
InChIInChI=1S/C23H32O3/c1-14(21(25)26-4)18-7-8-19-17-6-5-15-13-16(24)9-11-22(15,2)20(17)10-12-23(18,19)3/h10,13-14,17-19H,5-9,11-12H2,1-4H3/t14?,17-,18+,19-,22-,23+/m0/s1
InChIKeySRNBTQPHXAGILJ-TYUXDMDKSA-N
MW356.51 g/mol
LogP4.86
Rot. Bonds2

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

methyl 2-[(8S,10S,13S,14S,17R)-10,13-dimethyl-3-oxo-1,2,6,7,8,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]propanoate (PubChem CID 146681586) has the molecular formula C23H32O3 and a molecular weight of 356.51 g/mol. Its IUPAC name is methyl 2-[(8S,10S,13S,14S,17R)-10,13-dimethyl-3-oxo-1,2,6,7,8,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]propanoate.

Molecular Properties

Compound Namemethyl 2-[(8S,10S,13S,14S,17R)-10,13-dimethyl-3-oxo-1,2,6,7,8,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]propanoate
PubChem CID146681586
Molecular FormulaC23H32O3
Molecular Weight356.51 g/mol
Exact Mass356.24
IUPAC Namemethyl 2-[(8S,10S,13S,14S,17R)-10,13-dimethyl-3-oxo-1,2,6,7,8,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]propanoate
SMILESCOC(=O)C(C)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)C3=CC[C@]12C
InChIInChI=1S/C23H32O3/c1-14(21(25)26-4)18-7-8-19-17-6-5-15-13-16(24)9-11-22(15,2)20(17)10-12-23(18,19)3/h10,13-14,17-19H,5-9,11-12H2,1-4H3/t14?,17-,18+,19-,22-,23+/m0/s1
InChIKeySRNBTQPHXAGILJ-TYUXDMDKSA-N
XLogP4.86
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.51
LogP ≤ 54.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(8S,10S,13S,14S,17R)-10,13-dimethyl-3-oxo-1,2,6,7,8,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]propanoate?
The IUPAC name of methyl 2-[(8S,10S,13S,14S,17R)-10,13-dimethyl-3-oxo-1,2,6,7,8,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]propanoate (CID 146681586) is methyl 2-[(8S,10S,13S,14S,17R)-10,13-dimethyl-3-oxo-1,2,6,7,8,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]propanoate.
What is the SMILES notation for methyl 2-[(8S,10S,13S,14S,17R)-10,13-dimethyl-3-oxo-1,2,6,7,8,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]propanoate?
The canonical SMILES for methyl 2-[(8S,10S,13S,14S,17R)-10,13-dimethyl-3-oxo-1,2,6,7,8,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]propanoate is COC(=O)C(C)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)C3=CC[C@]12C.
What is the InChIKey of methyl 2-[(8S,10S,13S,14S,17R)-10,13-dimethyl-3-oxo-1,2,6,7,8,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]propanoate?
The InChIKey is SRNBTQPHXAGILJ-TYUXDMDKSA-N. The full InChI is InChI=1S/C23H32O3/c1-14(21(25)26-4)18-7-8-19-17-6-5-15-13-16(24)9-11-22(15,2)20(17)10-12-23(18,19)3/h10,13-14,17-19H,5-9,11-12H2,1-4H3/t14?,17-,18+,19-,22-,23+/m0/s1.
What are the key properties of methyl 2-[(8S,10S,13S,14S,17R)-10,13-dimethyl-3-oxo-1,2,6,7,8,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]propanoate?
methyl 2-[(8S,10S,13S,14S,17R)-10,13-dimethyl-3-oxo-1,2,6,7,8,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]propanoate has a molecular weight of 356.51 g/mol, XLogP of 4.86, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(8S,10S,13S,14S,17R)-10,13-dimethyl-3-oxo-1,2,6,7,8,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]propanoate is sourced from PubChem (CID 146681586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).