(6S,9S,12R)-6-cyclohexyl-9-(hydroxymethyl)-12-[(4-hydroxyphenyl)methyl]-8-methyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),16,18,20-tetraene-7,10,13-trione

C32H42N4O6 — CID 91117836

About (6S,9S,12R)-6-cyclohexyl-9-(hydroxymethyl)-12-[(4-hydroxyphenyl)methyl]-8-methyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),16,18,20-tetraene-7,10,13-trione

(6S,9S,12R)-6-cyclohexyl-9-(hydroxymethyl)-12-[(4-hydroxyphenyl)methyl]-8-methyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),16,18,20-tetraene-7,10,13-trione (PubChem CID 91117836) has the molecular formula C32H42N4O6 and a molecular weight of 578.71 g/mol. Its IUPAC name is (6S,9S,12R)-6-cyclohexyl-9-(hydroxymethyl)-12-[(4-hydroxyphenyl)methyl]-8-methyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),16,18,20-tetraene-7,10,13-trione.

Molecular Properties

• Compound Name: (6S,9S,12R)-6-cyclohexyl-9-(hydroxymethyl)-12-[(4-hydroxyphenyl)methyl]-8-methyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),16,18,20-tetraene-7,10,13-trione
• PubChem CID: 91117836
• Molecular Formula: C32H42N4O6
• Molecular Weight: 578.71 g/mol
• Exact Mass: 578.31
• IUPAC Name: (6S,9S,12R)-6-cyclohexyl-9-(hydroxymethyl)-12-[(4-hydroxyphenyl)methyl]-8-methyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),16,18,20-tetraene-7,10,13-trione
• SMILES: CN1C(=O)[C@H](C2CCCCC2)NCCOc2ccccc2C=CCNC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@@H]1CO
• InChI: InChI=1S/C32H42N4O6/c1-36-27(21-37)31(40)35-26(20-22-13-15-25(38)16-14-22)30(39)34-17-7-11-23-8-5-6-12-28(23)42-19-18-33-29(32(36)41)24-9-3-2-4-10-24/h5-8,11-16,24,26-27,29,33,37-38H,2-4,9-10,17-21H2,1H3,(H,34,39)(H,35,40)/t26-,27+,29+/m1/s1
• InChIKey: IBQOYAPWRLKGHY-XQFUHLNNSA-N
• XLogP: 2.00
• TPSA: 140.23 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	578.71
LogP ≤ 5	2.00
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (6S,9S,12R)-6-cyclohexyl-9-(hydroxymethyl)-12-[(4-hydroxyphenyl)methyl]-8-methyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),16,18,20-tetraene-7,10,13-trione?

The IUPAC name of (6S,9S,12R)-6-cyclohexyl-9-(hydroxymethyl)-12-[(4-hydroxyphenyl)methyl]-8-methyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),16,18,20-tetraene-7,10,13-trione (CID 91117836) is (6S,9S,12R)-6-cyclohexyl-9-(hydroxymethyl)-12-[(4-hydroxyphenyl)methyl]-8-methyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),16,18,20-tetraene-7,10,13-trione.

What is the SMILES notation for (6S,9S,12R)-6-cyclohexyl-9-(hydroxymethyl)-12-[(4-hydroxyphenyl)methyl]-8-methyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),16,18,20-tetraene-7,10,13-trione?

The canonical SMILES for (6S,9S,12R)-6-cyclohexyl-9-(hydroxymethyl)-12-[(4-hydroxyphenyl)methyl]-8-methyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),16,18,20-tetraene-7,10,13-trione is CN1C(=O)[C@H](C2CCCCC2)NCCOc2ccccc2C=CCNC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@@H]1CO.

What is the InChIKey of (6S,9S,12R)-6-cyclohexyl-9-(hydroxymethyl)-12-[(4-hydroxyphenyl)methyl]-8-methyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),16,18,20-tetraene-7,10,13-trione?

The InChIKey is IBQOYAPWRLKGHY-XQFUHLNNSA-N. The full InChI is InChI=1S/C32H42N4O6/c1-36-27(21-37)31(40)35-26(20-22-13-15-25(38)16-14-22)30(39)34-17-7-11-23-8-5-6-12-28(23)42-19-18-33-29(32(36)41)24-9-3-2-4-10-24/h5-8,11-16,24,26-27,29,33,37-38H,2-4,9-10,17-21H2,1H3,(H,34,39)(H,35,40)/t26-,27+,29+/m1/s1.

What are the key properties of (6S,9S,12R)-6-cyclohexyl-9-(hydroxymethyl)-12-[(4-hydroxyphenyl)methyl]-8-methyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),16,18,20-tetraene-7,10,13-trione?

(6S,9S,12R)-6-cyclohexyl-9-(hydroxymethyl)-12-[(4-hydroxyphenyl)methyl]-8-methyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),16,18,20-tetraene-7,10,13-trione has a molecular weight of 578.71 g/mol, XLogP of 2.00, 4 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (6S,9S,12R)-6-cyclohexyl-9-(hydroxymethyl)-12-[(4-hydroxyphenyl)methyl]-8-methyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),16,18,20-tetraene-7,10,13-trione is sourced from PubChem (CID 91117836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).