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

C29H43NO2 — CID 174138031

IUPACN-[[(3S,8R,10S,13S,17S)-3-(ethoxymethyl)-13-methyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl]methyl]benzamide
SMILESCCOC[C@H]1CC[C@H]2C(CC[C@@H]3C2CC[C@@]2(C)C3CC[C@@H]2CNC(=O)c2ccccc2)C1
InChIInChI=1S/C29H43NO2/c1-3-32-19-20-9-12-24-22(17-20)10-13-26-25(24)15-16-29(2)23(11-14-27(26)29)18-30-28(31)21-7-5-4-6-8-21/h4-8,20,22-27H,3,9-19H2,1-2H3,(H,30,31)/t20-,22?,23+,24-,25?,26+,27?,29+/m0/s1
InChIKeyGFGCDEPXRPLBEP-KVGRNMDVSA-N
MW437.67 g/mol
LogP6.34
Rot. Bonds6

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

N-[[(3S,8R,10S,13S,17S)-3-(ethoxymethyl)-13-methyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl]methyl]benzamide (PubChem CID 174138031) has the molecular formula C29H43NO2 and a molecular weight of 437.67 g/mol. Its IUPAC name is N-[[(3S,8R,10S,13S,17S)-3-(ethoxymethyl)-13-methyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl]methyl]benzamide.

Molecular Properties

Compound NameN-[[(3S,8R,10S,13S,17S)-3-(ethoxymethyl)-13-methyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl]methyl]benzamide
PubChem CID174138031
Molecular FormulaC29H43NO2
Molecular Weight437.67 g/mol
Exact Mass437.33
IUPAC NameN-[[(3S,8R,10S,13S,17S)-3-(ethoxymethyl)-13-methyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl]methyl]benzamide
SMILESCCOC[C@H]1CC[C@H]2C(CC[C@@H]3C2CC[C@@]2(C)C3CC[C@@H]2CNC(=O)c2ccccc2)C1
InChIInChI=1S/C29H43NO2/c1-3-32-19-20-9-12-24-22(17-20)10-13-26-25(24)15-16-29(2)23(11-14-27(26)29)18-30-28(31)21-7-5-4-6-8-21/h4-8,20,22-27H,3,9-19H2,1-2H3,(H,30,31)/t20-,22?,23+,24-,25?,26+,27?,29+/m0/s1
InChIKeyGFGCDEPXRPLBEP-KVGRNMDVSA-N
XLogP6.34
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.67
LogP ≤ 56.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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

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Frequently Asked Questions

What is the IUPAC name of N-[[(3S,8R,10S,13S,17S)-3-(ethoxymethyl)-13-methyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl]methyl]benzamide?
The IUPAC name of N-[[(3S,8R,10S,13S,17S)-3-(ethoxymethyl)-13-methyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl]methyl]benzamide (CID 174138031) is N-[[(3S,8R,10S,13S,17S)-3-(ethoxymethyl)-13-methyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl]methyl]benzamide.
What is the SMILES notation for N-[[(3S,8R,10S,13S,17S)-3-(ethoxymethyl)-13-methyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl]methyl]benzamide?
The canonical SMILES for N-[[(3S,8R,10S,13S,17S)-3-(ethoxymethyl)-13-methyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl]methyl]benzamide is CCOC[C@H]1CC[C@H]2C(CC[C@@H]3C2CC[C@@]2(C)C3CC[C@@H]2CNC(=O)c2ccccc2)C1.
What is the InChIKey of N-[[(3S,8R,10S,13S,17S)-3-(ethoxymethyl)-13-methyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl]methyl]benzamide?
The InChIKey is GFGCDEPXRPLBEP-KVGRNMDVSA-N. The full InChI is InChI=1S/C29H43NO2/c1-3-32-19-20-9-12-24-22(17-20)10-13-26-25(24)15-16-29(2)23(11-14-27(26)29)18-30-28(31)21-7-5-4-6-8-21/h4-8,20,22-27H,3,9-19H2,1-2H3,(H,30,31)/t20-,22?,23+,24-,25?,26+,27?,29+/m0/s1.
What are the key properties of N-[[(3S,8R,10S,13S,17S)-3-(ethoxymethyl)-13-methyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl]methyl]benzamide?
N-[[(3S,8R,10S,13S,17S)-3-(ethoxymethyl)-13-methyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl]methyl]benzamide has a molecular weight of 437.67 g/mol, XLogP of 6.34, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(3S,8R,10S,13S,17S)-3-(ethoxymethyl)-13-methyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl]methyl]benzamide is sourced from PubChem (CID 174138031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).