[(7R,13S,17S)-3-hydroxy-7,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] N-dodecylcarbamate

C32H51NO3 — CID 168849588

IUPAC[(7R,13S,17S)-3-hydroxy-7,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] N-dodecylcarbamate
SMILESCCCCCCCCCCCCNC(=O)O[C@H]1CCC2C3C(C)Cc4cc(O)ccc4C3CC[C@@]21C
InChIInChI=1S/C32H51NO3/c1-4-5-6-7-8-9-10-11-12-13-20-33-31(35)36-29-17-16-28-30-23(2)21-24-22-25(34)14-15-26(24)27(30)18-19-32(28,29)3/h14-15,22-23,27-30,34H,4-13,16-21H2,1-3H3,(H,33,35)/t23?,27?,28?,29-,30?,32-/m0/s1
InChIKeyQMKXDEGHRKUNEX-LSFZSVILSA-N
MW497.76 g/mol
LogP8.51
Rot. Bonds12

About [(7R,13S,17S)-3-hydroxy-7,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] N-dodecylcarbamate

[(7R,13S,17S)-3-hydroxy-7,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] N-dodecylcarbamate (PubChem CID 168849588) has the molecular formula C32H51NO3 and a molecular weight of 497.76 g/mol. Its IUPAC name is [(7R,13S,17S)-3-hydroxy-7,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] N-dodecylcarbamate.

Molecular Properties

Compound Name[(7R,13S,17S)-3-hydroxy-7,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] N-dodecylcarbamate
PubChem CID168849588
Molecular FormulaC32H51NO3
Molecular Weight497.76 g/mol
Exact Mass497.39
IUPAC Name[(7R,13S,17S)-3-hydroxy-7,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] N-dodecylcarbamate
SMILESCCCCCCCCCCCCNC(=O)O[C@H]1CCC2C3C(C)Cc4cc(O)ccc4C3CC[C@@]21C
InChIInChI=1S/C32H51NO3/c1-4-5-6-7-8-9-10-11-12-13-20-33-31(35)36-29-17-16-28-30-23(2)21-24-22-25(34)14-15-26(24)27(30)18-19-32(28,29)3/h14-15,22-23,27-30,34H,4-13,16-21H2,1-3H3,(H,33,35)/t23?,27?,28?,29-,30?,32-/m0/s1
InChIKeyQMKXDEGHRKUNEX-LSFZSVILSA-N
XLogP8.51
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.76
LogP ≤ 58.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze [(7R,13S,17S)-3-hydroxy-7,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] N-dodecylcarbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(7R,13S,17S)-3-hydroxy-7,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] N-dodecylcarbamate?
The IUPAC name of [(7R,13S,17S)-3-hydroxy-7,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] N-dodecylcarbamate (CID 168849588) is [(7R,13S,17S)-3-hydroxy-7,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] N-dodecylcarbamate.
What is the SMILES notation for [(7R,13S,17S)-3-hydroxy-7,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] N-dodecylcarbamate?
The canonical SMILES for [(7R,13S,17S)-3-hydroxy-7,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] N-dodecylcarbamate is CCCCCCCCCCCCNC(=O)O[C@H]1CCC2C3C(C)Cc4cc(O)ccc4C3CC[C@@]21C.
What is the InChIKey of [(7R,13S,17S)-3-hydroxy-7,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] N-dodecylcarbamate?
The InChIKey is QMKXDEGHRKUNEX-LSFZSVILSA-N. The full InChI is InChI=1S/C32H51NO3/c1-4-5-6-7-8-9-10-11-12-13-20-33-31(35)36-29-17-16-28-30-23(2)21-24-22-25(34)14-15-26(24)27(30)18-19-32(28,29)3/h14-15,22-23,27-30,34H,4-13,16-21H2,1-3H3,(H,33,35)/t23?,27?,28?,29-,30?,32-/m0/s1.
What are the key properties of [(7R,13S,17S)-3-hydroxy-7,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] N-dodecylcarbamate?
[(7R,13S,17S)-3-hydroxy-7,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] N-dodecylcarbamate has a molecular weight of 497.76 g/mol, XLogP of 8.51, 12 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(7R,13S,17S)-3-hydroxy-7,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] N-dodecylcarbamate is sourced from PubChem (CID 168849588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).