(3R,6S,9R,12R)-6-cyclopropyl-12-[(4-hydroxyphenyl)methyl]-3,8,9-trimethyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione

C30H40N4O5 — CID 24970192

About (3R,6S,9R,12R)-6-cyclopropyl-12-[(4-hydroxyphenyl)methyl]-3,8,9-trimethyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione

(3R,6S,9R,12R)-6-cyclopropyl-12-[(4-hydroxyphenyl)methyl]-3,8,9-trimethyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione (PubChem CID 24970192) has the molecular formula C30H40N4O5 and a molecular weight of 536.67 g/mol. Its IUPAC name is (3R,6S,9R,12R)-6-cyclopropyl-12-[(4-hydroxyphenyl)methyl]-3,8,9-trimethyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione.

Molecular Properties

• Compound Name: (3R,6S,9R,12R)-6-cyclopropyl-12-[(4-hydroxyphenyl)methyl]-3,8,9-trimethyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione
• PubChem CID: 24970192
• Molecular Formula: C30H40N4O5
• Molecular Weight: 536.67 g/mol
• Exact Mass: 536.30
• IUPAC Name: (3R,6S,9R,12R)-6-cyclopropyl-12-[(4-hydroxyphenyl)methyl]-3,8,9-trimethyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione
• SMILES: C[C@@H]1CN[C@@H](C2CC2)C(=O)N(C)[C@H](C)C(=O)N[C@H](Cc2ccc(O)cc2)C(=O)NCCCc2ccccc2O1
• InChI: InChI=1S/C30H40N4O5/c1-19-18-32-27(23-12-13-23)30(38)34(3)20(2)28(36)33-25(17-21-10-14-24(35)15-11-21)29(37)31-16-6-8-22-7-4-5-9-26(22)39-19/h4-5,7,9-11,14-15,19-20,23,25,27,32,35H,6,8,12-13,16-18H2,1-3H3,(H,31,37)(H,33,36)/t19-,20-,25-,27+/m1/s1
• InChIKey: YKLVGZVFNLEFSB-ABNZCKJZSA-N
• XLogP: 2.16
• TPSA: 120.00 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	536.67
LogP ≤ 5	2.16
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (3R,6S,9R,12R)-6-cyclopropyl-12-[(4-hydroxyphenyl)methyl]-3,8,9-trimethyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione?

The IUPAC name of (3R,6S,9R,12R)-6-cyclopropyl-12-[(4-hydroxyphenyl)methyl]-3,8,9-trimethyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione (CID 24970192) is (3R,6S,9R,12R)-6-cyclopropyl-12-[(4-hydroxyphenyl)methyl]-3,8,9-trimethyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione.

What is the SMILES notation for (3R,6S,9R,12R)-6-cyclopropyl-12-[(4-hydroxyphenyl)methyl]-3,8,9-trimethyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione?

The canonical SMILES for (3R,6S,9R,12R)-6-cyclopropyl-12-[(4-hydroxyphenyl)methyl]-3,8,9-trimethyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione is C[C@@H]1CN[C@@H](C2CC2)C(=O)N(C)[C@H](C)C(=O)N[C@H](Cc2ccc(O)cc2)C(=O)NCCCc2ccccc2O1.

What is the InChIKey of (3R,6S,9R,12R)-6-cyclopropyl-12-[(4-hydroxyphenyl)methyl]-3,8,9-trimethyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione?

The InChIKey is YKLVGZVFNLEFSB-ABNZCKJZSA-N. The full InChI is InChI=1S/C30H40N4O5/c1-19-18-32-27(23-12-13-23)30(38)34(3)20(2)28(36)33-25(17-21-10-14-24(35)15-11-21)29(37)31-16-6-8-22-7-4-5-9-26(22)39-19/h4-5,7,9-11,14-15,19-20,23,25,27,32,35H,6,8,12-13,16-18H2,1-3H3,(H,31,37)(H,33,36)/t19-,20-,25-,27+/m1/s1.

What are the key properties of (3R,6S,9R,12R)-6-cyclopropyl-12-[(4-hydroxyphenyl)methyl]-3,8,9-trimethyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione?

(3R,6S,9R,12R)-6-cyclopropyl-12-[(4-hydroxyphenyl)methyl]-3,8,9-trimethyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione has a molecular weight of 536.67 g/mol, XLogP of 2.16, 3 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,6S,9R,12R)-6-cyclopropyl-12-[(4-hydroxyphenyl)methyl]-3,8,9-trimethyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione is sourced from PubChem (CID 24970192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).