3-[[2-[(3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl)oxy]acetyl]amino]-6-methoxy-2-methylbenzamide

C29H36N2O5 — CID 142026029

IUPAC3-[[2-[(3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl)oxy]acetyl]amino]-6-methoxy-2-methylbenzamide
SMILESCOc1ccc(NC(=O)COC2CCC3C4CCc5cc(O)ccc5C4CCC23C)c(C)c1C(N)=O
InChIInChI=1S/C29H36N2O5/c1-16-23(9-10-24(35-3)27(16)28(30)34)31-26(33)15-36-25-11-8-22-21-6-4-17-14-18(32)5-7-19(17)20(21)12-13-29(22,25)2/h5,7,9-10,14,20-22,25,32H,4,6,8,11-13,15H2,1-3H3,(H2,30,34)(H,31,33)
InChIKeySVYLROAAGBPARN-UHFFFAOYSA-N
MW492.62 g/mol
LogP4.69
Rot. Bonds6

About 3-[[2-[(3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl)oxy]acetyl]amino]-6-methoxy-2-methylbenzamide

3-[[2-[(3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl)oxy]acetyl]amino]-6-methoxy-2-methylbenzamide (PubChem CID 142026029) has the molecular formula C29H36N2O5 and a molecular weight of 492.62 g/mol. Its IUPAC name is 3-[[2-[(3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl)oxy]acetyl]amino]-6-methoxy-2-methylbenzamide.

Molecular Properties

Compound Name3-[[2-[(3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl)oxy]acetyl]amino]-6-methoxy-2-methylbenzamide
PubChem CID142026029
Molecular FormulaC29H36N2O5
Molecular Weight492.62 g/mol
Exact Mass492.26
IUPAC Name3-[[2-[(3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl)oxy]acetyl]amino]-6-methoxy-2-methylbenzamide
SMILESCOc1ccc(NC(=O)COC2CCC3C4CCc5cc(O)ccc5C4CCC23C)c(C)c1C(N)=O
InChIInChI=1S/C29H36N2O5/c1-16-23(9-10-24(35-3)27(16)28(30)34)31-26(33)15-36-25-11-8-22-21-6-4-17-14-18(32)5-7-19(17)20(21)12-13-29(22,25)2/h5,7,9-10,14,20-22,25,32H,4,6,8,11-13,15H2,1-3H3,(H2,30,34)(H,31,33)
InChIKeySVYLROAAGBPARN-UHFFFAOYSA-N
XLogP4.69
TPSA110.88 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.62
LogP ≤ 54.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 3-[[2-[(3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl)oxy]acetyl]amino]-6-methoxy-2-methylbenzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[[2-[(3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl)oxy]acetyl]amino]-6-methoxy-2-methylbenzamide?
The IUPAC name of 3-[[2-[(3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl)oxy]acetyl]amino]-6-methoxy-2-methylbenzamide (CID 142026029) is 3-[[2-[(3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl)oxy]acetyl]amino]-6-methoxy-2-methylbenzamide.
What is the SMILES notation for 3-[[2-[(3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl)oxy]acetyl]amino]-6-methoxy-2-methylbenzamide?
The canonical SMILES for 3-[[2-[(3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl)oxy]acetyl]amino]-6-methoxy-2-methylbenzamide is COc1ccc(NC(=O)COC2CCC3C4CCc5cc(O)ccc5C4CCC23C)c(C)c1C(N)=O.
What is the InChIKey of 3-[[2-[(3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl)oxy]acetyl]amino]-6-methoxy-2-methylbenzamide?
The InChIKey is SVYLROAAGBPARN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36N2O5/c1-16-23(9-10-24(35-3)27(16)28(30)34)31-26(33)15-36-25-11-8-22-21-6-4-17-14-18(32)5-7-19(17)20(21)12-13-29(22,25)2/h5,7,9-10,14,20-22,25,32H,4,6,8,11-13,15H2,1-3H3,(H2,30,34)(H,31,33).
What are the key properties of 3-[[2-[(3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl)oxy]acetyl]amino]-6-methoxy-2-methylbenzamide?
3-[[2-[(3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl)oxy]acetyl]amino]-6-methoxy-2-methylbenzamide has a molecular weight of 492.62 g/mol, XLogP of 4.69, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[(3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl)oxy]acetyl]amino]-6-methoxy-2-methylbenzamide is sourced from PubChem (CID 142026029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).