(13S,16S,19S)-19-benzyl-16-ethyl-7-methoxy-13-propyl-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

C31H39N7O6 — CID 131948377

IUPAC(13S,16S,19S)-19-benzyl-16-ethyl-7-methoxy-13-propyl-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
SMILESCCC[C@@H]1NC(=O)c2ccc(OC)cc2OCCn2cc(nn2)CNC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC)NC1=O
InChIInChI=1S/C31H39N7O6/c1-4-9-25-31(42)33-24(5-2)30(41)35-26(16-20-10-7-6-8-11-20)29(40)32-18-21-19-38(37-36-21)14-15-44-27-17-22(43-3)12-13-23(27)28(39)34-25/h6-8,10-13,17,19,24-26H,4-5,9,14-16,18H2,1-3H3,(H,32,40)(H,33,42)(H,34,39)(H,35,41)/t24-,25-,26-/m0/s1
InChIKeyAXDFLLJOTGLAJK-GSDHBNRESA-N
MW605.70 g/mol
LogP1.52
Rot. Bonds6

About (13S,16S,19S)-19-benzyl-16-ethyl-7-methoxy-13-propyl-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

(13S,16S,19S)-19-benzyl-16-ethyl-7-methoxy-13-propyl-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 (PubChem CID 131948377) has the molecular formula C31H39N7O6 and a molecular weight of 605.70 g/mol. Its IUPAC name is (13S,16S,19S)-19-benzyl-16-ethyl-7-methoxy-13-propyl-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.

Molecular Properties

Compound Name(13S,16S,19S)-19-benzyl-16-ethyl-7-methoxy-13-propyl-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
PubChem CID131948377
Molecular FormulaC31H39N7O6
Molecular Weight605.70 g/mol
Exact Mass605.30
IUPAC Name(13S,16S,19S)-19-benzyl-16-ethyl-7-methoxy-13-propyl-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
SMILESCCC[C@@H]1NC(=O)c2ccc(OC)cc2OCCn2cc(nn2)CNC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC)NC1=O
InChIInChI=1S/C31H39N7O6/c1-4-9-25-31(42)33-24(5-2)30(41)35-26(16-20-10-7-6-8-11-20)29(40)32-18-21-19-38(37-36-21)14-15-44-27-17-22(43-3)12-13-23(27)28(39)34-25/h6-8,10-13,17,19,24-26H,4-5,9,14-16,18H2,1-3H3,(H,32,40)(H,33,42)(H,34,39)(H,35,41)/t24-,25-,26-/m0/s1
InChIKeyAXDFLLJOTGLAJK-GSDHBNRESA-N
XLogP1.52
TPSA165.57 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500605.70
LogP ≤ 51.52
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze (13S,16S,19S)-19-benzyl-16-ethyl-7-methoxy-13-propyl-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 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

(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
(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
(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
(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
(12R,15S)-12-benzyl-15-(cyclohexylmethyl)-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 131933414
(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
(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
(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
(13R,16R)-8,16-dimethyl-13-(2-methylsulfanylethyl)-4-oxa-1,12,15,18,21,22-hexazatricyclo[18.2.1.05,10]tricosa-5(10),6,8,20(23),21-pentaene-11,14,17-trione
CID 131890371
(12R,15S)-15-butyl-12-methyl-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 131900817
(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
(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

Frequently Asked Questions

What is the IUPAC name of (13S,16S,19S)-19-benzyl-16-ethyl-7-methoxy-13-propyl-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?
The IUPAC name of (13S,16S,19S)-19-benzyl-16-ethyl-7-methoxy-13-propyl-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 131948377) is (13S,16S,19S)-19-benzyl-16-ethyl-7-methoxy-13-propyl-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.
What is the SMILES notation for (13S,16S,19S)-19-benzyl-16-ethyl-7-methoxy-13-propyl-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?
The canonical SMILES for (13S,16S,19S)-19-benzyl-16-ethyl-7-methoxy-13-propyl-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 is CCC[C@@H]1NC(=O)c2ccc(OC)cc2OCCn2cc(nn2)CNC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC)NC1=O.
What is the InChIKey of (13S,16S,19S)-19-benzyl-16-ethyl-7-methoxy-13-propyl-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?
The InChIKey is AXDFLLJOTGLAJK-GSDHBNRESA-N. The full InChI is InChI=1S/C31H39N7O6/c1-4-9-25-31(42)33-24(5-2)30(41)35-26(16-20-10-7-6-8-11-20)29(40)32-18-21-19-38(37-36-21)14-15-44-27-17-22(43-3)12-13-23(27)28(39)34-25/h6-8,10-13,17,19,24-26H,4-5,9,14-16,18H2,1-3H3,(H,32,40)(H,33,42)(H,34,39)(H,35,41)/t24-,25-,26-/m0/s1.
What are the key properties of (13S,16S,19S)-19-benzyl-16-ethyl-7-methoxy-13-propyl-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?
(13S,16S,19S)-19-benzyl-16-ethyl-7-methoxy-13-propyl-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 has a molecular weight of 605.70 g/mol, XLogP of 1.52, 6 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (13S,16S,19S)-19-benzyl-16-ethyl-7-methoxy-13-propyl-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 is sourced from PubChem (CID 131948377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).