tert-butyl N-[[4-[2-[(13S,17S)-3,17-dihydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]ethynyl]phenyl]methyl]carbamate

C32H39NO4 — CID 50997761

IUPACtert-butyl N-[[4-[2-[(13S,17S)-3,17-dihydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]ethynyl]phenyl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCc1ccc(C#C[C@]2(O)CCC3C4CCc5cc(O)ccc5C4CC[C@@]32C)cc1
InChIInChI=1S/C32H39NO4/c1-30(2,3)37-29(35)33-20-22-7-5-21(6-8-22)13-17-32(36)18-15-28-27-11-9-23-19-24(34)10-12-25(23)26(27)14-16-31(28,32)4/h5-8,10,12,19,26-28,34,36H,9,11,14-16,18,20H2,1-4H3,(H,33,35)/t26?,27?,28?,31-,32-/m0/s1
InChIKeyNWYBHLVVGGFXBM-ZQECHYLSSA-N
MW501.67 g/mol
LogP6.06
Rot. Bonds2

About tert-butyl N-[[4-[2-[(13S,17S)-3,17-dihydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]ethynyl]phenyl]methyl]carbamate

tert-butyl N-[[4-[2-[(13S,17S)-3,17-dihydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]ethynyl]phenyl]methyl]carbamate (PubChem CID 50997761) has the molecular formula C32H39NO4 and a molecular weight of 501.67 g/mol. Its IUPAC name is tert-butyl N-[[4-[2-[(13S,17S)-3,17-dihydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]ethynyl]phenyl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[4-[2-[(13S,17S)-3,17-dihydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]ethynyl]phenyl]methyl]carbamate
PubChem CID50997761
Molecular FormulaC32H39NO4
Molecular Weight501.67 g/mol
Exact Mass501.29
IUPAC Nametert-butyl N-[[4-[2-[(13S,17S)-3,17-dihydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]ethynyl]phenyl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCc1ccc(C#C[C@]2(O)CCC3C4CCc5cc(O)ccc5C4CC[C@@]32C)cc1
InChIInChI=1S/C32H39NO4/c1-30(2,3)37-29(35)33-20-22-7-5-21(6-8-22)13-17-32(36)18-15-28-27-11-9-23-19-24(34)10-12-25(23)26(27)14-16-31(28,32)4/h5-8,10,12,19,26-28,34,36H,9,11,14-16,18,20H2,1-4H3,(H,33,35)/t26?,27?,28?,31-,32-/m0/s1
InChIKeyNWYBHLVVGGFXBM-ZQECHYLSSA-N
XLogP6.06
TPSA78.79 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.67
LogP ≤ 56.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze tert-butyl N-[[4-[2-[(13S,17S)-3,17-dihydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]ethynyl]phenyl]methyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[4-[2-[(13S,17S)-3,17-dihydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]ethynyl]phenyl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[4-[2-[(13S,17S)-3,17-dihydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]ethynyl]phenyl]methyl]carbamate (CID 50997761) is tert-butyl N-[[4-[2-[(13S,17S)-3,17-dihydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]ethynyl]phenyl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[4-[2-[(13S,17S)-3,17-dihydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]ethynyl]phenyl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[4-[2-[(13S,17S)-3,17-dihydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]ethynyl]phenyl]methyl]carbamate is CC(C)(C)OC(=O)NCc1ccc(C#C[C@]2(O)CCC3C4CCc5cc(O)ccc5C4CC[C@@]32C)cc1.
What is the InChIKey of tert-butyl N-[[4-[2-[(13S,17S)-3,17-dihydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]ethynyl]phenyl]methyl]carbamate?
The InChIKey is NWYBHLVVGGFXBM-ZQECHYLSSA-N. The full InChI is InChI=1S/C32H39NO4/c1-30(2,3)37-29(35)33-20-22-7-5-21(6-8-22)13-17-32(36)18-15-28-27-11-9-23-19-24(34)10-12-25(23)26(27)14-16-31(28,32)4/h5-8,10,12,19,26-28,34,36H,9,11,14-16,18,20H2,1-4H3,(H,33,35)/t26?,27?,28?,31-,32-/m0/s1.
What are the key properties of tert-butyl N-[[4-[2-[(13S,17S)-3,17-dihydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]ethynyl]phenyl]methyl]carbamate?
tert-butyl N-[[4-[2-[(13S,17S)-3,17-dihydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]ethynyl]phenyl]methyl]carbamate has a molecular weight of 501.67 g/mol, XLogP of 6.06, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[4-[2-[(13S,17S)-3,17-dihydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]ethynyl]phenyl]methyl]carbamate is sourced from PubChem (CID 50997761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).