(13S,20S,23R)-23-benzyl-20-[(1R)-1-hydroxyethyl]-13-(2-methylpropyl)-4-oxa-15-thia-1,9,12,19,22,25,28,29,31-nonazatetracyclo[25.2.1.114,17.05,10]hentriaconta-5(10),6,8,14(31),16,27(30),28-heptaene-11,18,21,24-tetrone

C33H39N9O6S — CID 135102168

IUPAC(13S,20S,23R)-23-benzyl-20-[(1R)-1-hydroxyethyl]-13-(2-methylpropyl)-4-oxa-15-thia-1,9,12,19,22,25,28,29,31-nonazatetracyclo[25.2.1.114,17.05,10]hentriaconta-5(10),6,8,14(31),16,27(30),28-heptaene-11,18,21,24-tetrone
SMILESCC(C)C[C@@H]1NC(=O)c2ncccc2OCCn2cc(nn2)CNC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H]([C@@H](C)O)NC(=O)c2csc1n2
InChIInChI=1S/C33H39N9O6S/c1-19(2)14-24-33-38-25(18-49-33)30(45)39-27(20(3)43)31(46)36-23(15-21-8-5-4-6-9-21)29(44)35-16-22-17-42(41-40-22)12-13-48-26-10-7-11-34-28(26)32(47)37-24/h4-11,17-20,23-24,27,43H,12-16H2,1-3H3,(H,35,44)(H,36,46)(H,37,47)(H,39,45)/t20-,23-,24+,27+/m1/s1
InChIKeyGJHJWEQXZWVVPN-WFRMBSLRSA-N
MW689.80 g/mol
LogP1.56
Rot. Bonds5

About (13S,20S,23R)-23-benzyl-20-[(1R)-1-hydroxyethyl]-13-(2-methylpropyl)-4-oxa-15-thia-1,9,12,19,22,25,28,29,31-nonazatetracyclo[25.2.1.114,17.05,10]hentriaconta-5(10),6,8,14(31),16,27(30),28-heptaene-11,18,21,24-tetrone

(13S,20S,23R)-23-benzyl-20-[(1R)-1-hydroxyethyl]-13-(2-methylpropyl)-4-oxa-15-thia-1,9,12,19,22,25,28,29,31-nonazatetracyclo[25.2.1.114,17.05,10]hentriaconta-5(10),6,8,14(31),16,27(30),28-heptaene-11,18,21,24-tetrone (PubChem CID 135102168) has the molecular formula C33H39N9O6S and a molecular weight of 689.80 g/mol. Its IUPAC name is (13S,20S,23R)-23-benzyl-20-[(1R)-1-hydroxyethyl]-13-(2-methylpropyl)-4-oxa-15-thia-1,9,12,19,22,25,28,29,31-nonazatetracyclo[25.2.1.114,17.05,10]hentriaconta-5(10),6,8,14(31),16,27(30),28-heptaene-11,18,21,24-tetrone.

Molecular Properties

Compound Name(13S,20S,23R)-23-benzyl-20-[(1R)-1-hydroxyethyl]-13-(2-methylpropyl)-4-oxa-15-thia-1,9,12,19,22,25,28,29,31-nonazatetracyclo[25.2.1.114,17.05,10]hentriaconta-5(10),6,8,14(31),16,27(30),28-heptaene-11,18,21,24-tetrone
PubChem CID135102168
Molecular FormulaC33H39N9O6S
Molecular Weight689.80 g/mol
Exact Mass689.27
IUPAC Name(13S,20S,23R)-23-benzyl-20-[(1R)-1-hydroxyethyl]-13-(2-methylpropyl)-4-oxa-15-thia-1,9,12,19,22,25,28,29,31-nonazatetracyclo[25.2.1.114,17.05,10]hentriaconta-5(10),6,8,14(31),16,27(30),28-heptaene-11,18,21,24-tetrone
SMILESCC(C)C[C@@H]1NC(=O)c2ncccc2OCCn2cc(nn2)CNC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H]([C@@H](C)O)NC(=O)c2csc1n2
InChIInChI=1S/C33H39N9O6S/c1-19(2)14-24-33-38-25(18-49-33)30(45)39-27(20(3)43)31(46)36-23(15-21-8-5-4-6-9-21)29(44)35-16-22-17-42(41-40-22)12-13-48-26-10-7-11-34-28(26)32(47)37-24/h4-11,17-20,23-24,27,43H,12-16H2,1-3H3,(H,35,44)(H,36,46)(H,37,47)(H,39,45)/t20-,23-,24+,27+/m1/s1
InChIKeyGJHJWEQXZWVVPN-WFRMBSLRSA-N
XLogP1.56
TPSA202.35 Ų
H-Bond Donors5
H-Bond Acceptors12
Rotatable Bonds5
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500689.80
LogP ≤ 51.56
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1012

Analyze (13S,20S,23R)-23-benzyl-20-[(1R)-1-hydroxyethyl]-13-(2-methylpropyl)-4-oxa-15-thia-1,9,12,19,22,25,28,29,31-nonazatetracyclo[25.2.1.114,17.05,10]hentriaconta-5(10),6,8,14(31),16,27(30),28-heptaene-11,18,21,24-tetrone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(12S,15S,18S)-12-benzyl-15-[(1R)-1-hydroxyethyl]-24-methyl-18-(2-methylpropyl)-2-oxa-5,6,7,10,13,16,19-heptazatricyclo[19.3.1.15,8]hexacosa-1(24),6,8(26),21(25),22-pentaene-11,14,17,20-tetrone
CID 131927008
(13S,16S,19S)-19-benzyl-8-fluoro-13-[(1R)-1-hydroxyethyl]-16-(2-methylsulfanylethyl)-4-oxa-1,12,15,18,21,24,25-heptazatricyclo[21.2.1.05,10]hexacosa-5(10),6,8,23(26),24-pentaene-11,14,17,20-tetrone
CID 131914702
(12R,15S)-12-benzyl-15-(2-methylpropyl)-2-oxa-5,6,7,10,13,16-hexazatricyclo[16.3.1.15,8]tricosa-1(21),6,8(23),18(22),19-pentaene-11,14,17-trione
CID 131894754
(1R,8R,11S,14R,21R,24S)-8-benzyl-11,24-bis[(1S)-1-hydroxyethyl]-21-(2-methylpropyl)-6,19,28,29-tetrathia-2,9,12,15,22,25,31,32-octazatetracyclo[12.12.4.14,7.117,20]dotriaconta-4,7(32),17,20(31)-tetraene-3,10,13,16,23,26-hexone
CID 10653061
(7R,10S,13S,16S)-16-benzyl-10-ethyl-13-[(1R)-1-hydroxyethyl]-7-(2-methylpropyl)-1,6,9,12,15,18,21,22-octazabicyclo[18.2.1]tricosa-20(23),21-diene-5,8,11,14,17-pentone
CID 131937677
(12S,15S,21S)-12-benzyl-15-[(1R)-1-hydroxyethyl]-27-methyl-21-propylspiro[2-oxa-5,6,7,10,13,16,19,22-octazatricyclo[22.3.1.15,8]nonacosa-1(27),6,8(29),24(28),25-pentaene-18,1'-cyclopropane]-11,14,17,20,23-pentone
CID 131929104
(14S,17S,20R)-20-benzyl-17-[(1R)-1-hydroxyethyl]-8-methyl-14-(2-methylsulfanylethyl)-5-oxa-1,13,16,19,22,25,26-heptazatricyclo[22.2.1.06,11]heptacosa-6(11),7,9,24(27),25-pentaene-12,15,18,21-tetrone
CID 135103075
(1S,21S,24S,27S)-21-benzyl-7-chloro-24-[(1R)-1-hydroxyethyl]-28-methyl-10-oxa-2,14,15,16,19,22,25,28-octazatetracyclo[25.2.1.114,17.04,9]hentriaconta-4(9),5,7,15,17(31)-pentaene-3,20,23,26-tetrone
CID 131913045
(12R,15R)-15-[(4-hydroxyphenyl)methyl]-12-(2-methylpropyl)-2-oxa-5,6,7,10,13,16-hexazatricyclo[16.3.1.15,8]tricosa-1(21),6,8(23),18(22),19-pentaene-11,14,17-trione
CID 131927374
(4R,11S,17S,20S,23S)-4,11-dibenzyl-20-[(1S)-1-hydroxyethyl]-23-propan-2-yl-6,25-dithia-3,10,13,19,22,27,28-heptazatetracyclo[22.2.1.15,8.013,17]octacosa-1(26),5(28),7,24(27)-tetraene-2,9,12,18,21-pentone
CID 11828756
(14R,20S,23S)-23-benzyl-8-chloro-20-[(1R)-1-hydroxyethyl]-14-methylspiro[5-oxa-1,13,16,19,22,25,28,29-octazatricyclo[25.2.1.06,11]triaconta-6(11),7,9,27(30),28-pentaene-17,1'-cyclopropane]-12,15,18,21,24-pentone
CID 131946763
(1S,21S,24S,30S)-21-benzyl-24-[(1R)-1-hydroxyethyl]-7,31-dimethylspiro[10-oxa-2,14,15,16,19,22,25,28,31-nonazatetracyclo[28.2.1.114,17.04,9]tetratriaconta-4(9),5,7,15,17(34)-pentaene-27,1'-cyclopropane]-3,20,23,26,29-pentone
CID 131899006

Frequently Asked Questions

What is the IUPAC name of (13S,20S,23R)-23-benzyl-20-[(1R)-1-hydroxyethyl]-13-(2-methylpropyl)-4-oxa-15-thia-1,9,12,19,22,25,28,29,31-nonazatetracyclo[25.2.1.114,17.05,10]hentriaconta-5(10),6,8,14(31),16,27(30),28-heptaene-11,18,21,24-tetrone?
The IUPAC name of (13S,20S,23R)-23-benzyl-20-[(1R)-1-hydroxyethyl]-13-(2-methylpropyl)-4-oxa-15-thia-1,9,12,19,22,25,28,29,31-nonazatetracyclo[25.2.1.114,17.05,10]hentriaconta-5(10),6,8,14(31),16,27(30),28-heptaene-11,18,21,24-tetrone (CID 135102168) is (13S,20S,23R)-23-benzyl-20-[(1R)-1-hydroxyethyl]-13-(2-methylpropyl)-4-oxa-15-thia-1,9,12,19,22,25,28,29,31-nonazatetracyclo[25.2.1.114,17.05,10]hentriaconta-5(10),6,8,14(31),16,27(30),28-heptaene-11,18,21,24-tetrone.
What is the SMILES notation for (13S,20S,23R)-23-benzyl-20-[(1R)-1-hydroxyethyl]-13-(2-methylpropyl)-4-oxa-15-thia-1,9,12,19,22,25,28,29,31-nonazatetracyclo[25.2.1.114,17.05,10]hentriaconta-5(10),6,8,14(31),16,27(30),28-heptaene-11,18,21,24-tetrone?
The canonical SMILES for (13S,20S,23R)-23-benzyl-20-[(1R)-1-hydroxyethyl]-13-(2-methylpropyl)-4-oxa-15-thia-1,9,12,19,22,25,28,29,31-nonazatetracyclo[25.2.1.114,17.05,10]hentriaconta-5(10),6,8,14(31),16,27(30),28-heptaene-11,18,21,24-tetrone is CC(C)C[C@@H]1NC(=O)c2ncccc2OCCn2cc(nn2)CNC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H]([C@@H](C)O)NC(=O)c2csc1n2.
What is the InChIKey of (13S,20S,23R)-23-benzyl-20-[(1R)-1-hydroxyethyl]-13-(2-methylpropyl)-4-oxa-15-thia-1,9,12,19,22,25,28,29,31-nonazatetracyclo[25.2.1.114,17.05,10]hentriaconta-5(10),6,8,14(31),16,27(30),28-heptaene-11,18,21,24-tetrone?
The InChIKey is GJHJWEQXZWVVPN-WFRMBSLRSA-N. The full InChI is InChI=1S/C33H39N9O6S/c1-19(2)14-24-33-38-25(18-49-33)30(45)39-27(20(3)43)31(46)36-23(15-21-8-5-4-6-9-21)29(44)35-16-22-17-42(41-40-22)12-13-48-26-10-7-11-34-28(26)32(47)37-24/h4-11,17-20,23-24,27,43H,12-16H2,1-3H3,(H,35,44)(H,36,46)(H,37,47)(H,39,45)/t20-,23-,24+,27+/m1/s1.
What are the key properties of (13S,20S,23R)-23-benzyl-20-[(1R)-1-hydroxyethyl]-13-(2-methylpropyl)-4-oxa-15-thia-1,9,12,19,22,25,28,29,31-nonazatetracyclo[25.2.1.114,17.05,10]hentriaconta-5(10),6,8,14(31),16,27(30),28-heptaene-11,18,21,24-tetrone?
(13S,20S,23R)-23-benzyl-20-[(1R)-1-hydroxyethyl]-13-(2-methylpropyl)-4-oxa-15-thia-1,9,12,19,22,25,28,29,31-nonazatetracyclo[25.2.1.114,17.05,10]hentriaconta-5(10),6,8,14(31),16,27(30),28-heptaene-11,18,21,24-tetrone has a molecular weight of 689.80 g/mol, XLogP of 1.56, 5 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (13S,20S,23R)-23-benzyl-20-[(1R)-1-hydroxyethyl]-13-(2-methylpropyl)-4-oxa-15-thia-1,9,12,19,22,25,28,29,31-nonazatetracyclo[25.2.1.114,17.05,10]hentriaconta-5(10),6,8,14(31),16,27(30),28-heptaene-11,18,21,24-tetrone is sourced from PubChem (CID 135102168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).