3-[[(8R,9S,13S,14S,16R,17S)-17-hydroxy-13-methyl-3-[2-(methylamino)-2-oxoethyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-16-yl]methyl]benzamide

C29H36N2O3 — CID 70811535

IUPAC3-[[(8R,9S,13S,14S,16R,17S)-17-hydroxy-13-methyl-3-[2-(methylamino)-2-oxoethyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-16-yl]methyl]benzamide
SMILESCNC(=O)Cc1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](O)[C@@H](Cc3cccc(C(N)=O)c3)C[C@@H]12
InChIInChI=1S/C29H36N2O3/c1-29-11-10-23-22-8-6-18(15-26(32)31-2)12-19(22)7-9-24(23)25(29)16-21(27(29)33)14-17-4-3-5-20(13-17)28(30)34/h3-6,8,12-13,21,23-25,27,33H,7,9-11,14-16H2,1-2H3,(H2,30,34)(H,31,32)/t21-,23+,24+,25-,27-,29-/m0/s1
InChIKeyPWCJKHUSUDJCHW-URIRLFJHSA-N
MW460.62 g/mol
LogP3.76
Rot. Bonds5

About 3-[[(8R,9S,13S,14S,16R,17S)-17-hydroxy-13-methyl-3-[2-(methylamino)-2-oxoethyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-16-yl]methyl]benzamide

3-[[(8R,9S,13S,14S,16R,17S)-17-hydroxy-13-methyl-3-[2-(methylamino)-2-oxoethyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-16-yl]methyl]benzamide (PubChem CID 70811535) has the molecular formula C29H36N2O3 and a molecular weight of 460.62 g/mol. Its IUPAC name is 3-[[(8R,9S,13S,14S,16R,17S)-17-hydroxy-13-methyl-3-[2-(methylamino)-2-oxoethyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-16-yl]methyl]benzamide.

Molecular Properties

Compound Name3-[[(8R,9S,13S,14S,16R,17S)-17-hydroxy-13-methyl-3-[2-(methylamino)-2-oxoethyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-16-yl]methyl]benzamide
PubChem CID70811535
Molecular FormulaC29H36N2O3
Molecular Weight460.62 g/mol
Exact Mass460.27
IUPAC Name3-[[(8R,9S,13S,14S,16R,17S)-17-hydroxy-13-methyl-3-[2-(methylamino)-2-oxoethyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-16-yl]methyl]benzamide
SMILESCNC(=O)Cc1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](O)[C@@H](Cc3cccc(C(N)=O)c3)C[C@@H]12
InChIInChI=1S/C29H36N2O3/c1-29-11-10-23-22-8-6-18(15-26(32)31-2)12-19(22)7-9-24(23)25(29)16-21(27(29)33)14-17-4-3-5-20(13-17)28(30)34/h3-6,8,12-13,21,23-25,27,33H,7,9-11,14-16H2,1-2H3,(H2,30,34)(H,31,32)/t21-,23+,24+,25-,27-,29-/m0/s1
InChIKeyPWCJKHUSUDJCHW-URIRLFJHSA-N
XLogP3.76
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.62
LogP ≤ 53.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze 3-[[(8R,9S,13S,14S,16R,17S)-17-hydroxy-13-methyl-3-[2-(methylamino)-2-oxoethyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-16-yl]methyl]benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[[(8R,9S,13S,14S,16R,17S)-17-hydroxy-13-methyl-3-[2-(methylamino)-2-oxoethyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-16-yl]methyl]benzamide?
The IUPAC name of 3-[[(8R,9S,13S,14S,16R,17S)-17-hydroxy-13-methyl-3-[2-(methylamino)-2-oxoethyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-16-yl]methyl]benzamide (CID 70811535) is 3-[[(8R,9S,13S,14S,16R,17S)-17-hydroxy-13-methyl-3-[2-(methylamino)-2-oxoethyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-16-yl]methyl]benzamide.
What is the SMILES notation for 3-[[(8R,9S,13S,14S,16R,17S)-17-hydroxy-13-methyl-3-[2-(methylamino)-2-oxoethyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-16-yl]methyl]benzamide?
The canonical SMILES for 3-[[(8R,9S,13S,14S,16R,17S)-17-hydroxy-13-methyl-3-[2-(methylamino)-2-oxoethyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-16-yl]methyl]benzamide is CNC(=O)Cc1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](O)[C@@H](Cc3cccc(C(N)=O)c3)C[C@@H]12.
What is the InChIKey of 3-[[(8R,9S,13S,14S,16R,17S)-17-hydroxy-13-methyl-3-[2-(methylamino)-2-oxoethyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-16-yl]methyl]benzamide?
The InChIKey is PWCJKHUSUDJCHW-URIRLFJHSA-N. The full InChI is InChI=1S/C29H36N2O3/c1-29-11-10-23-22-8-6-18(15-26(32)31-2)12-19(22)7-9-24(23)25(29)16-21(27(29)33)14-17-4-3-5-20(13-17)28(30)34/h3-6,8,12-13,21,23-25,27,33H,7,9-11,14-16H2,1-2H3,(H2,30,34)(H,31,32)/t21-,23+,24+,25-,27-,29-/m0/s1.
What are the key properties of 3-[[(8R,9S,13S,14S,16R,17S)-17-hydroxy-13-methyl-3-[2-(methylamino)-2-oxoethyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-16-yl]methyl]benzamide?
3-[[(8R,9S,13S,14S,16R,17S)-17-hydroxy-13-methyl-3-[2-(methylamino)-2-oxoethyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-16-yl]methyl]benzamide has a molecular weight of 460.62 g/mol, XLogP of 3.76, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(8R,9S,13S,14S,16R,17S)-17-hydroxy-13-methyl-3-[2-(methylamino)-2-oxoethyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-16-yl]methyl]benzamide is sourced from PubChem (CID 70811535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).