N-butyl-11-[(7R,13S,16R)-16-chloro-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydro-4H-cyclopenta[a]phenanthren-7-yl]-N-methylundecanamide

C34H54ClNO3 — CID 18667008

IUPACN-butyl-11-[(7R,13S,16R)-16-chloro-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydro-4H-cyclopenta[a]phenanthren-7-yl]-N-methylundecanamide
SMILESCCCCN(C)C(=O)CCCCCCCCCCC1CC2=C(C=C=C(O)C2)C2CC[C@@]3(C)C(C[C@@H](Cl)C3O)C12
InChIInChI=1S/C34H54ClNO3/c1-4-5-20-36(3)31(38)15-13-11-9-7-6-8-10-12-14-24-21-25-22-26(37)16-17-27(25)28-18-19-34(2)29(32(24)28)23-30(35)33(34)39/h17,24,28-30,32-33,37,39H,4-15,18-23H2,1-3H3/t24?,28?,29?,30-,32?,33?,34+/m1/s1
InChIKeyFHGOXWBIJHSXDF-ZFNGVXBRSA-N
MW560.26 g/mol
LogP8.48
Rot. Bonds14

About N-butyl-11-[(7R,13S,16R)-16-chloro-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydro-4H-cyclopenta[a]phenanthren-7-yl]-N-methylundecanamide

N-butyl-11-[(7R,13S,16R)-16-chloro-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydro-4H-cyclopenta[a]phenanthren-7-yl]-N-methylundecanamide (PubChem CID 18667008) has the molecular formula C34H54ClNO3 and a molecular weight of 560.26 g/mol. Its IUPAC name is N-butyl-11-[(7R,13S,16R)-16-chloro-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydro-4H-cyclopenta[a]phenanthren-7-yl]-N-methylundecanamide.

Molecular Properties

Compound NameN-butyl-11-[(7R,13S,16R)-16-chloro-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydro-4H-cyclopenta[a]phenanthren-7-yl]-N-methylundecanamide
PubChem CID18667008
Molecular FormulaC34H54ClNO3
Molecular Weight560.26 g/mol
Exact Mass559.38
IUPAC NameN-butyl-11-[(7R,13S,16R)-16-chloro-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydro-4H-cyclopenta[a]phenanthren-7-yl]-N-methylundecanamide
SMILESCCCCN(C)C(=O)CCCCCCCCCCC1CC2=C(C=C=C(O)C2)C2CC[C@@]3(C)C(C[C@@H](Cl)C3O)C12
InChIInChI=1S/C34H54ClNO3/c1-4-5-20-36(3)31(38)15-13-11-9-7-6-8-10-12-14-24-21-25-22-26(37)16-17-27(25)28-18-19-34(2)29(32(24)28)23-30(35)33(34)39/h17,24,28-30,32-33,37,39H,4-15,18-23H2,1-3H3/t24?,28?,29?,30-,32?,33?,34+/m1/s1
InChIKeyFHGOXWBIJHSXDF-ZFNGVXBRSA-N
XLogP8.48
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.26
LogP ≤ 58.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-butyl-11-[(7R,13S,16R)-16-chloro-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydro-4H-cyclopenta[a]phenanthren-7-yl]-N-methylundecanamide?
The IUPAC name of N-butyl-11-[(7R,13S,16R)-16-chloro-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydro-4H-cyclopenta[a]phenanthren-7-yl]-N-methylundecanamide (CID 18667008) is N-butyl-11-[(7R,13S,16R)-16-chloro-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydro-4H-cyclopenta[a]phenanthren-7-yl]-N-methylundecanamide.
What is the SMILES notation for N-butyl-11-[(7R,13S,16R)-16-chloro-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydro-4H-cyclopenta[a]phenanthren-7-yl]-N-methylundecanamide?
The canonical SMILES for N-butyl-11-[(7R,13S,16R)-16-chloro-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydro-4H-cyclopenta[a]phenanthren-7-yl]-N-methylundecanamide is CCCCN(C)C(=O)CCCCCCCCCCC1CC2=C(C=C=C(O)C2)C2CC[C@@]3(C)C(C[C@@H](Cl)C3O)C12.
What is the InChIKey of N-butyl-11-[(7R,13S,16R)-16-chloro-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydro-4H-cyclopenta[a]phenanthren-7-yl]-N-methylundecanamide?
The InChIKey is FHGOXWBIJHSXDF-ZFNGVXBRSA-N. The full InChI is InChI=1S/C34H54ClNO3/c1-4-5-20-36(3)31(38)15-13-11-9-7-6-8-10-12-14-24-21-25-22-26(37)16-17-27(25)28-18-19-34(2)29(32(24)28)23-30(35)33(34)39/h17,24,28-30,32-33,37,39H,4-15,18-23H2,1-3H3/t24?,28?,29?,30-,32?,33?,34+/m1/s1.
What are the key properties of N-butyl-11-[(7R,13S,16R)-16-chloro-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydro-4H-cyclopenta[a]phenanthren-7-yl]-N-methylundecanamide?
N-butyl-11-[(7R,13S,16R)-16-chloro-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydro-4H-cyclopenta[a]phenanthren-7-yl]-N-methylundecanamide has a molecular weight of 560.26 g/mol, XLogP of 8.48, 14 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-11-[(7R,13S,16R)-16-chloro-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydro-4H-cyclopenta[a]phenanthren-7-yl]-N-methylundecanamide is sourced from PubChem (CID 18667008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).