N-[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]phenyl]-N-methylhexanamide

C34H43NO3 — CID 25233575

IUPACN-[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]phenyl]-N-methylhexanamide
SMILESCC#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@@H](c3ccc(N(C)C(=O)CCCCC)cc3)C[C@@]21C
InChIInChI=1S/C34H43NO3/c1-5-7-8-9-31(37)35(4)25-13-10-23(11-14-25)29-22-33(3)30(18-20-34(33,38)19-6-2)28-16-12-24-21-26(36)15-17-27(24)32(28)29/h10-11,13-14,21,28-30,38H,5,7-9,12,15-18,20,22H2,1-4H3/t28-,29+,30-,33-,34-/m0/s1
InChIKeyRKQDCTSUSZPYLI-BWQSSOLDSA-N
MW513.72 g/mol
LogP6.88
Rot. Bonds6

About N-[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]phenyl]-N-methylhexanamide

N-[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]phenyl]-N-methylhexanamide (PubChem CID 25233575) has the molecular formula C34H43NO3 and a molecular weight of 513.72 g/mol. Its IUPAC name is N-[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]phenyl]-N-methylhexanamide.

Molecular Properties

Compound NameN-[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]phenyl]-N-methylhexanamide
PubChem CID25233575
Molecular FormulaC34H43NO3
Molecular Weight513.72 g/mol
Exact Mass513.32
IUPAC NameN-[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]phenyl]-N-methylhexanamide
SMILESCC#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@@H](c3ccc(N(C)C(=O)CCCCC)cc3)C[C@@]21C
InChIInChI=1S/C34H43NO3/c1-5-7-8-9-31(37)35(4)25-13-10-23(11-14-25)29-22-33(3)30(18-20-34(33,38)19-6-2)28-16-12-24-21-26(36)15-17-27(24)32(28)29/h10-11,13-14,21,28-30,38H,5,7-9,12,15-18,20,22H2,1-4H3/t28-,29+,30-,33-,34-/m0/s1
InChIKeyRKQDCTSUSZPYLI-BWQSSOLDSA-N
XLogP6.88
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.72
LogP ≤ 56.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze N-[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]phenyl]-N-methylhexanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[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]phenyl]-N-methylhexanamide?
The IUPAC name of N-[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]phenyl]-N-methylhexanamide (CID 25233575) is N-[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]phenyl]-N-methylhexanamide.
What is the SMILES notation for N-[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]phenyl]-N-methylhexanamide?
The canonical SMILES for N-[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]phenyl]-N-methylhexanamide is CC#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@@H](c3ccc(N(C)C(=O)CCCCC)cc3)C[C@@]21C.
What is the InChIKey of N-[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]phenyl]-N-methylhexanamide?
The InChIKey is RKQDCTSUSZPYLI-BWQSSOLDSA-N. The full InChI is InChI=1S/C34H43NO3/c1-5-7-8-9-31(37)35(4)25-13-10-23(11-14-25)29-22-33(3)30(18-20-34(33,38)19-6-2)28-16-12-24-21-26(36)15-17-27(24)32(28)29/h10-11,13-14,21,28-30,38H,5,7-9,12,15-18,20,22H2,1-4H3/t28-,29+,30-,33-,34-/m0/s1.
What are the key properties of N-[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]phenyl]-N-methylhexanamide?
N-[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]phenyl]-N-methylhexanamide has a molecular weight of 513.72 g/mol, XLogP of 6.88, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[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]phenyl]-N-methylhexanamide is sourced from PubChem (CID 25233575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).