methyl 8-[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]octanoate

C37H49NO4 — CID 25233573

IUPACmethyl 8-[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]octanoate
SMILESCC#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@@H](c3ccc(N(C)CCCCCCCC(=O)OC)cc3)C[C@@]21C
InChIInChI=1S/C37H49NO4/c1-5-21-37(41)22-20-33-31-18-14-27-24-29(39)17-19-30(27)35(31)32(25-36(33,37)2)26-12-15-28(16-13-26)38(3)23-10-8-6-7-9-11-34(40)42-4/h12-13,15-16,24,31-33,41H,6-11,14,17-20,22-23,25H2,1-4H3/t31-,32+,33-,36-,37-/m0/s1
InChIKeyUFPWBOJPIGVROU-MYOLODFCSA-N
MW571.80 g/mol
LogP7.29
Rot. Bonds10

About methyl 8-[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]octanoate

methyl 8-[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]octanoate (PubChem CID 25233573) has the molecular formula C37H49NO4 and a molecular weight of 571.80 g/mol. Its IUPAC name is methyl 8-[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]octanoate.

Molecular Properties

Compound Namemethyl 8-[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]octanoate
PubChem CID25233573
Molecular FormulaC37H49NO4
Molecular Weight571.80 g/mol
Exact Mass571.37
IUPAC Namemethyl 8-[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]octanoate
SMILESCC#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@@H](c3ccc(N(C)CCCCCCCC(=O)OC)cc3)C[C@@]21C
InChIInChI=1S/C37H49NO4/c1-5-21-37(41)22-20-33-31-18-14-27-24-29(39)17-19-30(27)35(31)32(25-36(33,37)2)26-12-15-28(16-13-26)38(3)23-10-8-6-7-9-11-34(40)42-4/h12-13,15-16,24,31-33,41H,6-11,14,17-20,22-23,25H2,1-4H3/t31-,32+,33-,36-,37-/m0/s1
InChIKeyUFPWBOJPIGVROU-MYOLODFCSA-N
XLogP7.29
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.80
LogP ≤ 57.29
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': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze methyl 8-[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]octanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 8-[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]octanoate?
The IUPAC name of methyl 8-[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]octanoate (CID 25233573) is methyl 8-[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]octanoate.
What is the SMILES notation for methyl 8-[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]octanoate?
The canonical SMILES for methyl 8-[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]octanoate is CC#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@@H](c3ccc(N(C)CCCCCCCC(=O)OC)cc3)C[C@@]21C.
What is the InChIKey of methyl 8-[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]octanoate?
The InChIKey is UFPWBOJPIGVROU-MYOLODFCSA-N. The full InChI is InChI=1S/C37H49NO4/c1-5-21-37(41)22-20-33-31-18-14-27-24-29(39)17-19-30(27)35(31)32(25-36(33,37)2)26-12-15-28(16-13-26)38(3)23-10-8-6-7-9-11-34(40)42-4/h12-13,15-16,24,31-33,41H,6-11,14,17-20,22-23,25H2,1-4H3/t31-,32+,33-,36-,37-/m0/s1.
What are the key properties of methyl 8-[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]octanoate?
methyl 8-[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]octanoate has a molecular weight of 571.80 g/mol, XLogP of 7.29, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 8-[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]octanoate is sourced from PubChem (CID 25233573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).