N-[[(3R,5R,8R,9R,10S,13S,14S)-3-hydroxy-3,13-dimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]methyl]benzamide

C27H39NO2 — CID 169423059

IUPACN-[[(3R,5R,8R,9R,10S,13S,14S)-3-hydroxy-3,13-dimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]methyl]benzamide
SMILESC[C@@]1(O)CC[C@H]2[C@H](CC[C@@H]3[C@@H]2CC[C@]2(C)C(CNC(=O)c4ccccc4)CC[C@@H]32)C1
InChIInChI=1S/C27H39NO2/c1-26(30)14-12-21-19(16-26)8-10-23-22(21)13-15-27(2)20(9-11-24(23)27)17-28-25(29)18-6-4-3-5-7-18/h3-7,19-24,30H,8-17H2,1-2H3,(H,28,29)/t19-,20?,21+,22-,23-,24+,26-,27-/m1/s1
InChIKeyLPFQSIHIYDHEIG-OEGNIPEESA-N
MW409.61 g/mol
LogP5.44
Rot. Bonds3

About N-[[(3R,5R,8R,9R,10S,13S,14S)-3-hydroxy-3,13-dimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]methyl]benzamide

N-[[(3R,5R,8R,9R,10S,13S,14S)-3-hydroxy-3,13-dimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]methyl]benzamide (PubChem CID 169423059) has the molecular formula C27H39NO2 and a molecular weight of 409.61 g/mol. Its IUPAC name is N-[[(3R,5R,8R,9R,10S,13S,14S)-3-hydroxy-3,13-dimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]methyl]benzamide.

Molecular Properties

Compound NameN-[[(3R,5R,8R,9R,10S,13S,14S)-3-hydroxy-3,13-dimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]methyl]benzamide
PubChem CID169423059
Molecular FormulaC27H39NO2
Molecular Weight409.61 g/mol
Exact Mass409.30
IUPAC NameN-[[(3R,5R,8R,9R,10S,13S,14S)-3-hydroxy-3,13-dimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]methyl]benzamide
SMILESC[C@@]1(O)CC[C@H]2[C@H](CC[C@@H]3[C@@H]2CC[C@]2(C)C(CNC(=O)c4ccccc4)CC[C@@H]32)C1
InChIInChI=1S/C27H39NO2/c1-26(30)14-12-21-19(16-26)8-10-23-22(21)13-15-27(2)20(9-11-24(23)27)17-28-25(29)18-6-4-3-5-7-18/h3-7,19-24,30H,8-17H2,1-2H3,(H,28,29)/t19-,20?,21+,22-,23-,24+,26-,27-/m1/s1
InChIKeyLPFQSIHIYDHEIG-OEGNIPEESA-N
XLogP5.44
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.61
LogP ≤ 55.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze N-[[(3R,5R,8R,9R,10S,13S,14S)-3-hydroxy-3,13-dimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]methyl]benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[[(3R,5R,8R,9R,10S,13S,14S)-3-hydroxy-3,13-dimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]methyl]benzamide?
The IUPAC name of N-[[(3R,5R,8R,9R,10S,13S,14S)-3-hydroxy-3,13-dimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]methyl]benzamide (CID 169423059) is N-[[(3R,5R,8R,9R,10S,13S,14S)-3-hydroxy-3,13-dimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]methyl]benzamide.
What is the SMILES notation for N-[[(3R,5R,8R,9R,10S,13S,14S)-3-hydroxy-3,13-dimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]methyl]benzamide?
The canonical SMILES for N-[[(3R,5R,8R,9R,10S,13S,14S)-3-hydroxy-3,13-dimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]methyl]benzamide is C[C@@]1(O)CC[C@H]2[C@H](CC[C@@H]3[C@@H]2CC[C@]2(C)C(CNC(=O)c4ccccc4)CC[C@@H]32)C1.
What is the InChIKey of N-[[(3R,5R,8R,9R,10S,13S,14S)-3-hydroxy-3,13-dimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]methyl]benzamide?
The InChIKey is LPFQSIHIYDHEIG-OEGNIPEESA-N. The full InChI is InChI=1S/C27H39NO2/c1-26(30)14-12-21-19(16-26)8-10-23-22(21)13-15-27(2)20(9-11-24(23)27)17-28-25(29)18-6-4-3-5-7-18/h3-7,19-24,30H,8-17H2,1-2H3,(H,28,29)/t19-,20?,21+,22-,23-,24+,26-,27-/m1/s1.
What are the key properties of N-[[(3R,5R,8R,9R,10S,13S,14S)-3-hydroxy-3,13-dimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]methyl]benzamide?
N-[[(3R,5R,8R,9R,10S,13S,14S)-3-hydroxy-3,13-dimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]methyl]benzamide has a molecular weight of 409.61 g/mol, XLogP of 5.44, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(3R,5R,8R,9R,10S,13S,14S)-3-hydroxy-3,13-dimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]methyl]benzamide is sourced from PubChem (CID 169423059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).