methyl 3-[1-[(8R,9S,10S,13S,14S,17R)-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethyl]oxirane-2-carboxylate

C25H38O4 — CID 174854443

IUPACmethyl 3-[1-[(8R,9S,10S,13S,14S,17R)-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethyl]oxirane-2-carboxylate
SMILESCOC(=O)C1OC1C(C)[C@H]1CC[C@H]2[C@@H]3CCC4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C25H38O4/c1-14(21-22(29-21)23(27)28-4)18-7-8-19-17-6-5-15-13-16(26)9-11-24(15,2)20(17)10-12-25(18,19)3/h14-15,17-22H,5-13H2,1-4H3/t14?,15?,17-,18+,19-,20-,21?,22?,24-,25+/m0/s1
InChIKeyMZZXTXHUNJLUGJ-HPNNAIAQSA-N
MW402.58 g/mol
LogP4.79
Rot. Bonds3

About methyl 3-[1-[(8R,9S,10S,13S,14S,17R)-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethyl]oxirane-2-carboxylate

methyl 3-[1-[(8R,9S,10S,13S,14S,17R)-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethyl]oxirane-2-carboxylate (PubChem CID 174854443) has the molecular formula C25H38O4 and a molecular weight of 402.58 g/mol. Its IUPAC name is methyl 3-[1-[(8R,9S,10S,13S,14S,17R)-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethyl]oxirane-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-[1-[(8R,9S,10S,13S,14S,17R)-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethyl]oxirane-2-carboxylate
PubChem CID174854443
Molecular FormulaC25H38O4
Molecular Weight402.58 g/mol
Exact Mass402.28
IUPAC Namemethyl 3-[1-[(8R,9S,10S,13S,14S,17R)-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethyl]oxirane-2-carboxylate
SMILESCOC(=O)C1OC1C(C)[C@H]1CC[C@H]2[C@@H]3CCC4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C25H38O4/c1-14(21-22(29-21)23(27)28-4)18-7-8-19-17-6-5-15-13-16(26)9-11-24(15,2)20(17)10-12-25(18,19)3/h14-15,17-22H,5-13H2,1-4H3/t14?,15?,17-,18+,19-,20-,21?,22?,24-,25+/m0/s1
InChIKeyMZZXTXHUNJLUGJ-HPNNAIAQSA-N
XLogP4.79
TPSA55.90 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.58
LogP ≤ 54.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze methyl 3-[1-[(8R,9S,10S,13S,14S,17R)-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethyl]oxirane-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[1-[(8R,9S,10S,13S,14S,17R)-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethyl]oxirane-2-carboxylate?
The IUPAC name of methyl 3-[1-[(8R,9S,10S,13S,14S,17R)-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethyl]oxirane-2-carboxylate (CID 174854443) is methyl 3-[1-[(8R,9S,10S,13S,14S,17R)-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethyl]oxirane-2-carboxylate.
What is the SMILES notation for methyl 3-[1-[(8R,9S,10S,13S,14S,17R)-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethyl]oxirane-2-carboxylate?
The canonical SMILES for methyl 3-[1-[(8R,9S,10S,13S,14S,17R)-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethyl]oxirane-2-carboxylate is COC(=O)C1OC1C(C)[C@H]1CC[C@H]2[C@@H]3CCC4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C.
What is the InChIKey of methyl 3-[1-[(8R,9S,10S,13S,14S,17R)-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethyl]oxirane-2-carboxylate?
The InChIKey is MZZXTXHUNJLUGJ-HPNNAIAQSA-N. The full InChI is InChI=1S/C25H38O4/c1-14(21-22(29-21)23(27)28-4)18-7-8-19-17-6-5-15-13-16(26)9-11-24(15,2)20(17)10-12-25(18,19)3/h14-15,17-22H,5-13H2,1-4H3/t14?,15?,17-,18+,19-,20-,21?,22?,24-,25+/m0/s1.
What are the key properties of methyl 3-[1-[(8R,9S,10S,13S,14S,17R)-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethyl]oxirane-2-carboxylate?
methyl 3-[1-[(8R,9S,10S,13S,14S,17R)-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethyl]oxirane-2-carboxylate has a molecular weight of 402.58 g/mol, XLogP of 4.79, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[1-[(8R,9S,10S,13S,14S,17R)-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethyl]oxirane-2-carboxylate is sourced from PubChem (CID 174854443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).