4-O-[6-[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]hexyl] 1-O-methyl butanedioate

C39H51NO6 — CID 25231295

IUPAC4-O-[6-[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]hexyl] 1-O-methyl butanedioate
SMILESCC#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@@H](c3ccc(N(C)CCCCCCOC(=O)CCC(=O)OC)cc3)C[C@@]21C
InChIInChI=1S/C39H51NO6/c1-5-21-39(44)22-20-34-32-16-12-28-25-30(41)15-17-31(28)37(32)33(26-38(34,39)2)27-10-13-29(14-11-27)40(3)23-8-6-7-9-24-46-36(43)19-18-35(42)45-4/h10-11,13-14,25,32-34,44H,6-9,12,15-20,22-24,26H2,1-4H3/t32-,33+,34-,38-,39-/m0/s1
InChIKeySRKZUAQLHOWHDA-NVUQLSLKSA-N
MW629.84 g/mol
LogP6.83
Rot. Bonds12

About 4-O-[6-[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]hexyl] 1-O-methyl butanedioate

4-O-[6-[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]hexyl] 1-O-methyl butanedioate (PubChem CID 25231295) has the molecular formula C39H51NO6 and a molecular weight of 629.84 g/mol. Its IUPAC name is 4-O-[6-[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]hexyl] 1-O-methyl butanedioate.

Molecular Properties

Compound Name4-O-[6-[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]hexyl] 1-O-methyl butanedioate
PubChem CID25231295
Molecular FormulaC39H51NO6
Molecular Weight629.84 g/mol
Exact Mass629.37
IUPAC Name4-O-[6-[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]hexyl] 1-O-methyl butanedioate
SMILESCC#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@@H](c3ccc(N(C)CCCCCCOC(=O)CCC(=O)OC)cc3)C[C@@]21C
InChIInChI=1S/C39H51NO6/c1-5-21-39(44)22-20-34-32-16-12-28-25-30(41)15-17-31(28)37(32)33(26-38(34,39)2)27-10-13-29(14-11-27)40(3)23-8-6-7-9-24-46-36(43)19-18-35(42)45-4/h10-11,13-14,25,32-34,44H,6-9,12,15-20,22-24,26H2,1-4H3/t32-,33+,34-,38-,39-/m0/s1
InChIKeySRKZUAQLHOWHDA-NVUQLSLKSA-N
XLogP6.83
TPSA93.14 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500629.84
LogP ≤ 56.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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 4-O-[6-[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]hexyl] 1-O-methyl butanedioate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-O-[6-[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]hexyl] 1-O-methyl butanedioate?
The IUPAC name of 4-O-[6-[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]hexyl] 1-O-methyl butanedioate (CID 25231295) is 4-O-[6-[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]hexyl] 1-O-methyl butanedioate.
What is the SMILES notation for 4-O-[6-[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]hexyl] 1-O-methyl butanedioate?
The canonical SMILES for 4-O-[6-[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]hexyl] 1-O-methyl butanedioate is CC#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@@H](c3ccc(N(C)CCCCCCOC(=O)CCC(=O)OC)cc3)C[C@@]21C.
What is the InChIKey of 4-O-[6-[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]hexyl] 1-O-methyl butanedioate?
The InChIKey is SRKZUAQLHOWHDA-NVUQLSLKSA-N. The full InChI is InChI=1S/C39H51NO6/c1-5-21-39(44)22-20-34-32-16-12-28-25-30(41)15-17-31(28)37(32)33(26-38(34,39)2)27-10-13-29(14-11-27)40(3)23-8-6-7-9-24-46-36(43)19-18-35(42)45-4/h10-11,13-14,25,32-34,44H,6-9,12,15-20,22-24,26H2,1-4H3/t32-,33+,34-,38-,39-/m0/s1.
What are the key properties of 4-O-[6-[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]hexyl] 1-O-methyl butanedioate?
4-O-[6-[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]hexyl] 1-O-methyl butanedioate has a molecular weight of 629.84 g/mol, XLogP of 6.83, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-[6-[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]hexyl] 1-O-methyl butanedioate is sourced from PubChem (CID 25231295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).