methyl 3-[4-[(8S,11R,13S,14S,17S)-17-hydroxy-13-methyl-3-oxo-17-prop-1-ynyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-11-yl]-N-methylanilino]propanoate

C32H39NO4 — CID 25231476

IUPACmethyl 3-[4-[(8S,11R,13S,14S,17S)-17-hydroxy-13-methyl-3-oxo-17-prop-1-ynyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-11-yl]-N-methylanilino]propanoate
SMILESCC#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@@H](c3ccc(N(C)CCC(=O)OC)cc3)C[C@@]21C
InChIInChI=1S/C32H39NO4/c1-5-16-32(36)17-14-28-26-12-8-22-19-24(34)11-13-25(22)30(26)27(20-31(28,32)2)21-6-9-23(10-7-21)33(3)18-15-29(35)37-4/h6-7,9-10,19,26-28,36H,8,11-15,17-18,20H2,1-4H3/t26-,27+,28-,31-,32-/m0/s1
InChIKeyDNGXVLGKUPMQJT-WFZWGZKUSA-N
MW501.67 g/mol
LogP5.34
Rot. Bonds5

About methyl 3-[4-[(8S,11R,13S,14S,17S)-17-hydroxy-13-methyl-3-oxo-17-prop-1-ynyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-11-yl]-N-methylanilino]propanoate

methyl 3-[4-[(8S,11R,13S,14S,17S)-17-hydroxy-13-methyl-3-oxo-17-prop-1-ynyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-11-yl]-N-methylanilino]propanoate (PubChem CID 25231476) has the molecular formula C32H39NO4 and a molecular weight of 501.67 g/mol. Its IUPAC name is methyl 3-[4-[(8S,11R,13S,14S,17S)-17-hydroxy-13-methyl-3-oxo-17-prop-1-ynyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-11-yl]-N-methylanilino]propanoate.

Molecular Properties

Compound Namemethyl 3-[4-[(8S,11R,13S,14S,17S)-17-hydroxy-13-methyl-3-oxo-17-prop-1-ynyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-11-yl]-N-methylanilino]propanoate
PubChem CID25231476
Molecular FormulaC32H39NO4
Molecular Weight501.67 g/mol
Exact Mass501.29
IUPAC Namemethyl 3-[4-[(8S,11R,13S,14S,17S)-17-hydroxy-13-methyl-3-oxo-17-prop-1-ynyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-11-yl]-N-methylanilino]propanoate
SMILESCC#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@@H](c3ccc(N(C)CCC(=O)OC)cc3)C[C@@]21C
InChIInChI=1S/C32H39NO4/c1-5-16-32(36)17-14-28-26-12-8-22-19-24(34)11-13-25(22)30(26)27(20-31(28,32)2)21-6-9-23(10-7-21)33(3)18-15-29(35)37-4/h6-7,9-10,19,26-28,36H,8,11-15,17-18,20H2,1-4H3/t26-,27+,28-,31-,32-/m0/s1
InChIKeyDNGXVLGKUPMQJT-WFZWGZKUSA-N
XLogP5.34
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.67
LogP ≤ 55.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze methyl 3-[4-[(8S,11R,13S,14S,17S)-17-hydroxy-13-methyl-3-oxo-17-prop-1-ynyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-11-yl]-N-methylanilino]propanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[4-[(8S,11R,13S,14S,17S)-17-hydroxy-13-methyl-3-oxo-17-prop-1-ynyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-11-yl]-N-methylanilino]propanoate?
The IUPAC name of methyl 3-[4-[(8S,11R,13S,14S,17S)-17-hydroxy-13-methyl-3-oxo-17-prop-1-ynyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-11-yl]-N-methylanilino]propanoate (CID 25231476) is methyl 3-[4-[(8S,11R,13S,14S,17S)-17-hydroxy-13-methyl-3-oxo-17-prop-1-ynyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-11-yl]-N-methylanilino]propanoate.
What is the SMILES notation for methyl 3-[4-[(8S,11R,13S,14S,17S)-17-hydroxy-13-methyl-3-oxo-17-prop-1-ynyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-11-yl]-N-methylanilino]propanoate?
The canonical SMILES for methyl 3-[4-[(8S,11R,13S,14S,17S)-17-hydroxy-13-methyl-3-oxo-17-prop-1-ynyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-11-yl]-N-methylanilino]propanoate is CC#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@@H](c3ccc(N(C)CCC(=O)OC)cc3)C[C@@]21C.
What is the InChIKey of methyl 3-[4-[(8S,11R,13S,14S,17S)-17-hydroxy-13-methyl-3-oxo-17-prop-1-ynyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-11-yl]-N-methylanilino]propanoate?
The InChIKey is DNGXVLGKUPMQJT-WFZWGZKUSA-N. The full InChI is InChI=1S/C32H39NO4/c1-5-16-32(36)17-14-28-26-12-8-22-19-24(34)11-13-25(22)30(26)27(20-31(28,32)2)21-6-9-23(10-7-21)33(3)18-15-29(35)37-4/h6-7,9-10,19,26-28,36H,8,11-15,17-18,20H2,1-4H3/t26-,27+,28-,31-,32-/m0/s1.
What are the key properties of methyl 3-[4-[(8S,11R,13S,14S,17S)-17-hydroxy-13-methyl-3-oxo-17-prop-1-ynyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-11-yl]-N-methylanilino]propanoate?
methyl 3-[4-[(8S,11R,13S,14S,17S)-17-hydroxy-13-methyl-3-oxo-17-prop-1-ynyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-11-yl]-N-methylanilino]propanoate has a molecular weight of 501.67 g/mol, XLogP of 5.34, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[4-[(8S,11R,13S,14S,17S)-17-hydroxy-13-methyl-3-oxo-17-prop-1-ynyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-11-yl]-N-methylanilino]propanoate is sourced from PubChem (CID 25231476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).