3-hydroxy-N-[[(1R,9R,10S,13S)-4-hydroxy-17-(2-methylpropyl)-18-oxa-17-azapentacyclo[7.5.3.110,13.01,10.02,7]octadeca-2(7),3,5-trien-13-yl]methyl]benzamide

C28H34N2O4 — CID 53317482

IUPAC3-hydroxy-N-[[(1R,9R,10S,13S)-4-hydroxy-17-(2-methylpropyl)-18-oxa-17-azapentacyclo[7.5.3.110,13.01,10.02,7]octadeca-2(7),3,5-trien-13-yl]methyl]benzamide
SMILESCC(C)CN1CC[C@]23C[C@]4(CNC(=O)c5cccc(O)c5)CC[C@@]2(O4)[C@H]1Cc1ccc(O)cc13
InChIInChI=1S/C28H34N2O4/c1-18(2)15-30-11-10-27-16-26(17-29-25(33)20-4-3-5-21(31)12-20)8-9-28(27,34-26)24(30)13-19-6-7-22(32)14-23(19)27/h3-7,12,14,18,24,31-32H,8-11,13,15-17H2,1-2H3,(H,29,33)/t24-,26+,27-,28-/m1/s1
InChIKeyNSSDYIOVXJRNLM-KCPYNUOSSA-N
MW462.59 g/mol
LogP3.74
Rot. Bonds5

About 3-hydroxy-N-[[(1R,9R,10S,13S)-4-hydroxy-17-(2-methylpropyl)-18-oxa-17-azapentacyclo[7.5.3.110,13.01,10.02,7]octadeca-2(7),3,5-trien-13-yl]methyl]benzamide

3-hydroxy-N-[[(1R,9R,10S,13S)-4-hydroxy-17-(2-methylpropyl)-18-oxa-17-azapentacyclo[7.5.3.110,13.01,10.02,7]octadeca-2(7),3,5-trien-13-yl]methyl]benzamide (PubChem CID 53317482) has the molecular formula C28H34N2O4 and a molecular weight of 462.59 g/mol. Its IUPAC name is 3-hydroxy-N-[[(1R,9R,10S,13S)-4-hydroxy-17-(2-methylpropyl)-18-oxa-17-azapentacyclo[7.5.3.110,13.01,10.02,7]octadeca-2(7),3,5-trien-13-yl]methyl]benzamide.

Molecular Properties

Compound Name3-hydroxy-N-[[(1R,9R,10S,13S)-4-hydroxy-17-(2-methylpropyl)-18-oxa-17-azapentacyclo[7.5.3.110,13.01,10.02,7]octadeca-2(7),3,5-trien-13-yl]methyl]benzamide
PubChem CID53317482
Molecular FormulaC28H34N2O4
Molecular Weight462.59 g/mol
Exact Mass462.25
IUPAC Name3-hydroxy-N-[[(1R,9R,10S,13S)-4-hydroxy-17-(2-methylpropyl)-18-oxa-17-azapentacyclo[7.5.3.110,13.01,10.02,7]octadeca-2(7),3,5-trien-13-yl]methyl]benzamide
SMILESCC(C)CN1CC[C@]23C[C@]4(CNC(=O)c5cccc(O)c5)CC[C@@]2(O4)[C@H]1Cc1ccc(O)cc13
InChIInChI=1S/C28H34N2O4/c1-18(2)15-30-11-10-27-16-26(17-29-25(33)20-4-3-5-21(31)12-20)8-9-28(27,34-26)24(30)13-19-6-7-22(32)14-23(19)27/h3-7,12,14,18,24,31-32H,8-11,13,15-17H2,1-2H3,(H,29,33)/t24-,26+,27-,28-/m1/s1
InChIKeyNSSDYIOVXJRNLM-KCPYNUOSSA-N
XLogP3.74
TPSA82.03 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.59
LogP ≤ 53.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-N-[[(1R,9R,10S,13S)-4-hydroxy-17-(2-methylpropyl)-18-oxa-17-azapentacyclo[7.5.3.110,13.01,10.02,7]octadeca-2(7),3,5-trien-13-yl]methyl]benzamide?
The IUPAC name of 3-hydroxy-N-[[(1R,9R,10S,13S)-4-hydroxy-17-(2-methylpropyl)-18-oxa-17-azapentacyclo[7.5.3.110,13.01,10.02,7]octadeca-2(7),3,5-trien-13-yl]methyl]benzamide (CID 53317482) is 3-hydroxy-N-[[(1R,9R,10S,13S)-4-hydroxy-17-(2-methylpropyl)-18-oxa-17-azapentacyclo[7.5.3.110,13.01,10.02,7]octadeca-2(7),3,5-trien-13-yl]methyl]benzamide.
What is the SMILES notation for 3-hydroxy-N-[[(1R,9R,10S,13S)-4-hydroxy-17-(2-methylpropyl)-18-oxa-17-azapentacyclo[7.5.3.110,13.01,10.02,7]octadeca-2(7),3,5-trien-13-yl]methyl]benzamide?
The canonical SMILES for 3-hydroxy-N-[[(1R,9R,10S,13S)-4-hydroxy-17-(2-methylpropyl)-18-oxa-17-azapentacyclo[7.5.3.110,13.01,10.02,7]octadeca-2(7),3,5-trien-13-yl]methyl]benzamide is CC(C)CN1CC[C@]23C[C@]4(CNC(=O)c5cccc(O)c5)CC[C@@]2(O4)[C@H]1Cc1ccc(O)cc13.
What is the InChIKey of 3-hydroxy-N-[[(1R,9R,10S,13S)-4-hydroxy-17-(2-methylpropyl)-18-oxa-17-azapentacyclo[7.5.3.110,13.01,10.02,7]octadeca-2(7),3,5-trien-13-yl]methyl]benzamide?
The InChIKey is NSSDYIOVXJRNLM-KCPYNUOSSA-N. The full InChI is InChI=1S/C28H34N2O4/c1-18(2)15-30-11-10-27-16-26(17-29-25(33)20-4-3-5-21(31)12-20)8-9-28(27,34-26)24(30)13-19-6-7-22(32)14-23(19)27/h3-7,12,14,18,24,31-32H,8-11,13,15-17H2,1-2H3,(H,29,33)/t24-,26+,27-,28-/m1/s1.
What are the key properties of 3-hydroxy-N-[[(1R,9R,10S,13S)-4-hydroxy-17-(2-methylpropyl)-18-oxa-17-azapentacyclo[7.5.3.110,13.01,10.02,7]octadeca-2(7),3,5-trien-13-yl]methyl]benzamide?
3-hydroxy-N-[[(1R,9R,10S,13S)-4-hydroxy-17-(2-methylpropyl)-18-oxa-17-azapentacyclo[7.5.3.110,13.01,10.02,7]octadeca-2(7),3,5-trien-13-yl]methyl]benzamide has a molecular weight of 462.59 g/mol, XLogP of 3.74, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-N-[[(1R,9R,10S,13S)-4-hydroxy-17-(2-methylpropyl)-18-oxa-17-azapentacyclo[7.5.3.110,13.01,10.02,7]octadeca-2(7),3,5-trien-13-yl]methyl]benzamide is sourced from PubChem (CID 53317482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).