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

C34H42N4O6 — CID 70953551

IUPAC(6S,9S,12S)-9-(hydroxymethyl)-6-[(4-hydroxyphenyl)methyl]-8-methyl-12-[(3-methylphenyl)methyl]-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione
SMILESCc1cccc(C[C@@H]2NC(=O)[C@H](CO)N(C)C(=O)[C@H](Cc3ccc(O)cc3)NCCOc3ccccc3CCCNC2=O)c1
InChIInChI=1S/C34H42N4O6/c1-23-7-5-8-25(19-23)21-28-32(41)36-16-6-10-26-9-3-4-11-31(26)44-18-17-35-29(20-24-12-14-27(40)15-13-24)34(43)38(2)30(22-39)33(42)37-28/h3-5,7-9,11-15,19,28-30,35,39-40H,6,10,16-18,20-22H2,1-2H3,(H,36,41)(H,37,42)/t28-,29-,30-/m0/s1
InChIKeyGNDHVYMKPUUVPE-DTXPUJKBSA-N
MW602.73 g/mol
LogP1.89
Rot. Bonds5

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

(6S,9S,12S)-9-(hydroxymethyl)-6-[(4-hydroxyphenyl)methyl]-8-methyl-12-[(3-methylphenyl)methyl]-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione (PubChem CID 70953551) has the molecular formula C34H42N4O6 and a molecular weight of 602.73 g/mol. Its IUPAC name is (6S,9S,12S)-9-(hydroxymethyl)-6-[(4-hydroxyphenyl)methyl]-8-methyl-12-[(3-methylphenyl)methyl]-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione.

Molecular Properties

Compound Name(6S,9S,12S)-9-(hydroxymethyl)-6-[(4-hydroxyphenyl)methyl]-8-methyl-12-[(3-methylphenyl)methyl]-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione
PubChem CID70953551
Molecular FormulaC34H42N4O6
Molecular Weight602.73 g/mol
Exact Mass602.31
IUPAC Name(6S,9S,12S)-9-(hydroxymethyl)-6-[(4-hydroxyphenyl)methyl]-8-methyl-12-[(3-methylphenyl)methyl]-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione
SMILESCc1cccc(C[C@@H]2NC(=O)[C@H](CO)N(C)C(=O)[C@H](Cc3ccc(O)cc3)NCCOc3ccccc3CCCNC2=O)c1
InChIInChI=1S/C34H42N4O6/c1-23-7-5-8-25(19-23)21-28-32(41)36-16-6-10-26-9-3-4-11-31(26)44-18-17-35-29(20-24-12-14-27(40)15-13-24)34(43)38(2)30(22-39)33(42)37-28/h3-5,7-9,11-15,19,28-30,35,39-40H,6,10,16-18,20-22H2,1-2H3,(H,36,41)(H,37,42)/t28-,29-,30-/m0/s1
InChIKeyGNDHVYMKPUUVPE-DTXPUJKBSA-N
XLogP1.89
TPSA140.23 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500602.73
LogP ≤ 51.89
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

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

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Related Compounds

(6S,9R,12R)-12-benzyl-6-butan-2-yl-9-(hydroxymethyl)-8-methyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione
CID 11584669
(6R,9R,12S)-12-[(dimethylamino)methyl]-6-[(3-methylphenyl)methyl]-9-propan-2-yl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione
CID 70899280
2-[[(6R,9R,12S)-6-[(3-methylphenyl)methyl]-7,10,13-trioxo-9-propan-2-yl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-trien-12-yl]methyl]guanidine
CID 89080324
(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
3-[(6S,9R,12R)-12-benzyl-7,10,13-trioxo-6-propyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-trien-9-yl]propanoic acid
CID 134154632
(6S,9S,12R)-12-benzyl-6-butan-2-yl-9-(1-hydroxyethyl)-8-methyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione
CID 11678419
(6S,9R,12R)-6-[(2S)-butan-2-yl]-12-[(4-fluorophenyl)methyl]-8,9-dimethyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione
CID 134137257
(6R,9R,12S)-6-[(3-chlorophenyl)methyl]-10-hydroxy-12-(hydroxymethyl)-9-propan-2-yl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,13-dione
CID 135291085
(6S,9S,12R)-12-benzyl-6-cyclohexyl-9-(hydroxymethyl)-8-methyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione;(6S,9S,12R,16E)-12-[(4-chlorophenyl)methyl]-6-cyclohexyl-9-(1-hydroxyethyl)-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,16E)-6-cyclohexyl-12-[(4-fluorophenyl)methyl]-9-(1-hydroxyethyl)-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-12-[(4-fluorophenyl)methyl]-9-(1-hydroxyethyl)-8-methyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione
CID 160950595
(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
(6R,9R,12S)-6-[(4-fluorophenyl)methyl]-12-(2-methylpropyl)-9-propan-2-yl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione
CID 11421532
(6R,9R,12S)-12-ethyl-9-propan-2-yl-6-[[3-(trifluoromethyl)phenyl]methyl]-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione
CID 59277980

Frequently Asked Questions

What is the IUPAC name of (6S,9S,12S)-9-(hydroxymethyl)-6-[(4-hydroxyphenyl)methyl]-8-methyl-12-[(3-methylphenyl)methyl]-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione?
The IUPAC name of (6S,9S,12S)-9-(hydroxymethyl)-6-[(4-hydroxyphenyl)methyl]-8-methyl-12-[(3-methylphenyl)methyl]-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione (CID 70953551) is (6S,9S,12S)-9-(hydroxymethyl)-6-[(4-hydroxyphenyl)methyl]-8-methyl-12-[(3-methylphenyl)methyl]-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 (6S,9S,12S)-9-(hydroxymethyl)-6-[(4-hydroxyphenyl)methyl]-8-methyl-12-[(3-methylphenyl)methyl]-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione?
The canonical SMILES for (6S,9S,12S)-9-(hydroxymethyl)-6-[(4-hydroxyphenyl)methyl]-8-methyl-12-[(3-methylphenyl)methyl]-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione is Cc1cccc(C[C@@H]2NC(=O)[C@H](CO)N(C)C(=O)[C@H](Cc3ccc(O)cc3)NCCOc3ccccc3CCCNC2=O)c1.
What is the InChIKey of (6S,9S,12S)-9-(hydroxymethyl)-6-[(4-hydroxyphenyl)methyl]-8-methyl-12-[(3-methylphenyl)methyl]-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione?
The InChIKey is GNDHVYMKPUUVPE-DTXPUJKBSA-N. The full InChI is InChI=1S/C34H42N4O6/c1-23-7-5-8-25(19-23)21-28-32(41)36-16-6-10-26-9-3-4-11-31(26)44-18-17-35-29(20-24-12-14-27(40)15-13-24)34(43)38(2)30(22-39)33(42)37-28/h3-5,7-9,11-15,19,28-30,35,39-40H,6,10,16-18,20-22H2,1-2H3,(H,36,41)(H,37,42)/t28-,29-,30-/m0/s1.
What are the key properties of (6S,9S,12S)-9-(hydroxymethyl)-6-[(4-hydroxyphenyl)methyl]-8-methyl-12-[(3-methylphenyl)methyl]-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione?
(6S,9S,12S)-9-(hydroxymethyl)-6-[(4-hydroxyphenyl)methyl]-8-methyl-12-[(3-methylphenyl)methyl]-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 602.73 g/mol, XLogP of 1.89, 5 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (6S,9S,12S)-9-(hydroxymethyl)-6-[(4-hydroxyphenyl)methyl]-8-methyl-12-[(3-methylphenyl)methyl]-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 70953551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).