(10S,13S,16R)-10-benzyl-13-[(1R)-1-hydroxyethyl]-16-propan-2-yl-3,4,5,8,11,14,17-heptazatricyclo[17.3.1.12,5]tetracosa-1(23),2(24),3,19,21-pentaene-9,12,15,18-tetrone

C29H35N7O5 — CID 131927099

IUPAC(10S,13S,16R)-10-benzyl-13-[(1R)-1-hydroxyethyl]-16-propan-2-yl-3,4,5,8,11,14,17-heptazatricyclo[17.3.1.12,5]tetracosa-1(23),2(24),3,19,21-pentaene-9,12,15,18-tetrone
SMILESCC(C)[C@H]1NC(=O)c2cccc(c2)-c2cn(nn2)CCNC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]([C@@H](C)O)NC1=O
InChIInChI=1S/C29H35N7O5/c1-17(2)24-28(40)33-25(18(3)37)29(41)31-22(14-19-8-5-4-6-9-19)27(39)30-12-13-36-16-23(34-35-36)20-10-7-11-21(15-20)26(38)32-24/h4-11,15-18,22,24-25,37H,12-14H2,1-3H3,(H,30,39)(H,31,41)(H,32,38)(H,33,40)/t18-,22+,24-,25+/m1/s1
InChIKeyPEIGXZJNEZWSFC-HMMLOCITSA-N
MW561.64 g/mol
LogP0.42
Rot. Bonds4

About (10S,13S,16R)-10-benzyl-13-[(1R)-1-hydroxyethyl]-16-propan-2-yl-3,4,5,8,11,14,17-heptazatricyclo[17.3.1.12,5]tetracosa-1(23),2(24),3,19,21-pentaene-9,12,15,18-tetrone

(10S,13S,16R)-10-benzyl-13-[(1R)-1-hydroxyethyl]-16-propan-2-yl-3,4,5,8,11,14,17-heptazatricyclo[17.3.1.12,5]tetracosa-1(23),2(24),3,19,21-pentaene-9,12,15,18-tetrone (PubChem CID 131927099) has the molecular formula C29H35N7O5 and a molecular weight of 561.64 g/mol. Its IUPAC name is (10S,13S,16R)-10-benzyl-13-[(1R)-1-hydroxyethyl]-16-propan-2-yl-3,4,5,8,11,14,17-heptazatricyclo[17.3.1.12,5]tetracosa-1(23),2(24),3,19,21-pentaene-9,12,15,18-tetrone.

Molecular Properties

Compound Name(10S,13S,16R)-10-benzyl-13-[(1R)-1-hydroxyethyl]-16-propan-2-yl-3,4,5,8,11,14,17-heptazatricyclo[17.3.1.12,5]tetracosa-1(23),2(24),3,19,21-pentaene-9,12,15,18-tetrone
PubChem CID131927099
Molecular FormulaC29H35N7O5
Molecular Weight561.64 g/mol
Exact Mass561.27
IUPAC Name(10S,13S,16R)-10-benzyl-13-[(1R)-1-hydroxyethyl]-16-propan-2-yl-3,4,5,8,11,14,17-heptazatricyclo[17.3.1.12,5]tetracosa-1(23),2(24),3,19,21-pentaene-9,12,15,18-tetrone
SMILESCC(C)[C@H]1NC(=O)c2cccc(c2)-c2cn(nn2)CCNC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]([C@@H](C)O)NC1=O
InChIInChI=1S/C29H35N7O5/c1-17(2)24-28(40)33-25(18(3)37)29(41)31-22(14-19-8-5-4-6-9-19)27(39)30-12-13-36-16-23(34-35-36)20-10-7-11-21(15-20)26(38)32-24/h4-11,15-18,22,24-25,37H,12-14H2,1-3H3,(H,30,39)(H,31,41)(H,32,38)(H,33,40)/t18-,22+,24-,25+/m1/s1
InChIKeyPEIGXZJNEZWSFC-HMMLOCITSA-N
XLogP0.42
TPSA167.34 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500561.64
LogP ≤ 50.42
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Analyze (10S,13S,16R)-10-benzyl-13-[(1R)-1-hydroxyethyl]-16-propan-2-yl-3,4,5,8,11,14,17-heptazatricyclo[17.3.1.12,5]tetracosa-1(23),2(24),3,19,21-pentaene-9,12,15,18-tetrone with MolForge

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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
(6S,9S,12S,15R)-6-benzyl-10-methyl-15-propan-2-yl-1,4,7,10,13,16,21,22-octazatricyclo[18.2.1.19,12]tetracosa-20(23),21-diene-5,8,14,17-tetrone
CID 131950324
(3S,6S,9R)-6-benzyl-3-[(1R)-1-hydroxyethyl]-9-propan-2-yl-13-(1H-pyrrole-2-carbonyl)-1,4,7,10,13-pentazacyclopentadecane-2,5,8,11-tetrone
CID 131944023
(3S,6S,9R)-6-benzyl-3-[(1R)-1-hydroxyethyl]-9-propan-2-yl-13-(3-propan-2-yloxybenzoyl)-1,4,7,10,13-pentazacyclopentadecane-2,5,8,11-tetrone
CID 131893297
(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
(7S)-7-benzyl-1,5,8,13,14-pentazabicyclo[10.2.1]pentadeca-12(15),13-diene-6,9-dione
CID 131902764
(16S,19R)-19-benzyl-16-[(1R)-1-hydroxyethyl]-24-methoxy-11-(3-methylsulfanylpropanoyl)-2-oxa-5,6,7,11,14,17,20-heptazatricyclo[20.2.2.15,8]heptacosa-1(24),6,8(27),22,25-pentaene-15,18,21-trione
CID 131906225
(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
(13R,16S,19R)-19-benzyl-13-methyl-16-propan-2-yl-2-oxa-6,7,8,11,14,17,20-heptazatricyclo[20.2.2.16,9]heptacosa-1(25),7,9(27),22(26),23-pentaene-12,15,18,21-tetrone
CID 131907127
(7R,10S,13R)-7-benzyl-13-methyl-10-propan-2-yl-1,6,9,12,15,18,19-heptazabicyclo[15.2.1]icosa-17(20),18-diene-5,8,11,14-tetrone
CID 131911582
(16S,19R)-19-benzyl-16-[(1R)-1-hydroxyethyl]-24-methoxy-11-[(3S)-piperidine-3-carbonyl]-2-oxa-5,6,7,11,14,17,20-heptazatricyclo[20.2.2.15,8]heptacosa-1(24),6,8(27),22,25-pentaene-15,18,21-trione
CID 131900963
(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

Frequently Asked Questions

What is the IUPAC name of (10S,13S,16R)-10-benzyl-13-[(1R)-1-hydroxyethyl]-16-propan-2-yl-3,4,5,8,11,14,17-heptazatricyclo[17.3.1.12,5]tetracosa-1(23),2(24),3,19,21-pentaene-9,12,15,18-tetrone?
The IUPAC name of (10S,13S,16R)-10-benzyl-13-[(1R)-1-hydroxyethyl]-16-propan-2-yl-3,4,5,8,11,14,17-heptazatricyclo[17.3.1.12,5]tetracosa-1(23),2(24),3,19,21-pentaene-9,12,15,18-tetrone (CID 131927099) is (10S,13S,16R)-10-benzyl-13-[(1R)-1-hydroxyethyl]-16-propan-2-yl-3,4,5,8,11,14,17-heptazatricyclo[17.3.1.12,5]tetracosa-1(23),2(24),3,19,21-pentaene-9,12,15,18-tetrone.
What is the SMILES notation for (10S,13S,16R)-10-benzyl-13-[(1R)-1-hydroxyethyl]-16-propan-2-yl-3,4,5,8,11,14,17-heptazatricyclo[17.3.1.12,5]tetracosa-1(23),2(24),3,19,21-pentaene-9,12,15,18-tetrone?
The canonical SMILES for (10S,13S,16R)-10-benzyl-13-[(1R)-1-hydroxyethyl]-16-propan-2-yl-3,4,5,8,11,14,17-heptazatricyclo[17.3.1.12,5]tetracosa-1(23),2(24),3,19,21-pentaene-9,12,15,18-tetrone is CC(C)[C@H]1NC(=O)c2cccc(c2)-c2cn(nn2)CCNC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]([C@@H](C)O)NC1=O.
What is the InChIKey of (10S,13S,16R)-10-benzyl-13-[(1R)-1-hydroxyethyl]-16-propan-2-yl-3,4,5,8,11,14,17-heptazatricyclo[17.3.1.12,5]tetracosa-1(23),2(24),3,19,21-pentaene-9,12,15,18-tetrone?
The InChIKey is PEIGXZJNEZWSFC-HMMLOCITSA-N. The full InChI is InChI=1S/C29H35N7O5/c1-17(2)24-28(40)33-25(18(3)37)29(41)31-22(14-19-8-5-4-6-9-19)27(39)30-12-13-36-16-23(34-35-36)20-10-7-11-21(15-20)26(38)32-24/h4-11,15-18,22,24-25,37H,12-14H2,1-3H3,(H,30,39)(H,31,41)(H,32,38)(H,33,40)/t18-,22+,24-,25+/m1/s1.
What are the key properties of (10S,13S,16R)-10-benzyl-13-[(1R)-1-hydroxyethyl]-16-propan-2-yl-3,4,5,8,11,14,17-heptazatricyclo[17.3.1.12,5]tetracosa-1(23),2(24),3,19,21-pentaene-9,12,15,18-tetrone?
(10S,13S,16R)-10-benzyl-13-[(1R)-1-hydroxyethyl]-16-propan-2-yl-3,4,5,8,11,14,17-heptazatricyclo[17.3.1.12,5]tetracosa-1(23),2(24),3,19,21-pentaene-9,12,15,18-tetrone has a molecular weight of 561.64 g/mol, XLogP of 0.42, 4 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (10S,13S,16R)-10-benzyl-13-[(1R)-1-hydroxyethyl]-16-propan-2-yl-3,4,5,8,11,14,17-heptazatricyclo[17.3.1.12,5]tetracosa-1(23),2(24),3,19,21-pentaene-9,12,15,18-tetrone is sourced from PubChem (CID 131927099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).