(2R,15R,18S)-2-benzyl-18-[(1R)-1-hydroxyethyl]-15-methyl-10-(3-methylbutanoyl)-7,23-dioxa-3,6,10,13,16,19,24-heptazatricyclo[19.2.1.15,8]pentacosa-1(24),5,8(25),21-tetraene-4,14,17,20-tetrone

C31H39N7O8 — CID 154817002

IUPAC(2R,15R,18S)-2-benzyl-18-[(1R)-1-hydroxyethyl]-15-methyl-10-(3-methylbutanoyl)-7,23-dioxa-3,6,10,13,16,19,24-heptazatricyclo[19.2.1.15,8]pentacosa-1(24),5,8(25),21-tetraene-4,14,17,20-tetrone
SMILESCC(C)CC(=O)N1CCNC(=O)[C@@H](C)NC(=O)[C@H]([C@@H](C)O)NC(=O)c2coc(n2)[C@@H](Cc2ccccc2)NC(=O)c2cc(on2)C1
InChIInChI=1S/C31H39N7O8/c1-17(2)12-25(40)38-11-10-32-27(41)18(3)33-30(44)26(19(4)39)36-29(43)24-16-45-31(35-24)23(13-20-8-6-5-7-9-20)34-28(42)22-14-21(15-38)46-37-22/h5-9,14,16-19,23,26,39H,10-13,15H2,1-4H3,(H,32,41)(H,33,44)(H,34,42)(H,36,43)/t18-,19-,23-,26+/m1/s1
InChIKeyJAHSDSAMULPFSN-CQRKEVOWSA-N
MW637.69 g/mol
LogP0.86
Rot. Bonds5

About (2R,15R,18S)-2-benzyl-18-[(1R)-1-hydroxyethyl]-15-methyl-10-(3-methylbutanoyl)-7,23-dioxa-3,6,10,13,16,19,24-heptazatricyclo[19.2.1.15,8]pentacosa-1(24),5,8(25),21-tetraene-4,14,17,20-tetrone

(2R,15R,18S)-2-benzyl-18-[(1R)-1-hydroxyethyl]-15-methyl-10-(3-methylbutanoyl)-7,23-dioxa-3,6,10,13,16,19,24-heptazatricyclo[19.2.1.15,8]pentacosa-1(24),5,8(25),21-tetraene-4,14,17,20-tetrone (PubChem CID 154817002) has the molecular formula C31H39N7O8 and a molecular weight of 637.69 g/mol. Its IUPAC name is (2R,15R,18S)-2-benzyl-18-[(1R)-1-hydroxyethyl]-15-methyl-10-(3-methylbutanoyl)-7,23-dioxa-3,6,10,13,16,19,24-heptazatricyclo[19.2.1.15,8]pentacosa-1(24),5,8(25),21-tetraene-4,14,17,20-tetrone.

Molecular Properties

Compound Name(2R,15R,18S)-2-benzyl-18-[(1R)-1-hydroxyethyl]-15-methyl-10-(3-methylbutanoyl)-7,23-dioxa-3,6,10,13,16,19,24-heptazatricyclo[19.2.1.15,8]pentacosa-1(24),5,8(25),21-tetraene-4,14,17,20-tetrone
PubChem CID154817002
Molecular FormulaC31H39N7O8
Molecular Weight637.69 g/mol
Exact Mass637.29
IUPAC Name(2R,15R,18S)-2-benzyl-18-[(1R)-1-hydroxyethyl]-15-methyl-10-(3-methylbutanoyl)-7,23-dioxa-3,6,10,13,16,19,24-heptazatricyclo[19.2.1.15,8]pentacosa-1(24),5,8(25),21-tetraene-4,14,17,20-tetrone
SMILESCC(C)CC(=O)N1CCNC(=O)[C@@H](C)NC(=O)[C@H]([C@@H](C)O)NC(=O)c2coc(n2)[C@@H](Cc2ccccc2)NC(=O)c2cc(on2)C1
InChIInChI=1S/C31H39N7O8/c1-17(2)12-25(40)38-11-10-32-27(41)18(3)33-30(44)26(19(4)39)36-29(43)24-16-45-31(35-24)23(13-20-8-6-5-7-9-20)34-28(42)22-14-21(15-38)46-37-22/h5-9,14,16-19,23,26,39H,10-13,15H2,1-4H3,(H,32,41)(H,33,44)(H,34,42)(H,36,43)/t18-,19-,23-,26+/m1/s1
InChIKeyJAHSDSAMULPFSN-CQRKEVOWSA-N
XLogP0.86
TPSA209.00 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500637.69
LogP ≤ 50.86
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Analyze (2R,15R,18S)-2-benzyl-18-[(1R)-1-hydroxyethyl]-15-methyl-10-(3-methylbutanoyl)-7,23-dioxa-3,6,10,13,16,19,24-heptazatricyclo[19.2.1.15,8]pentacosa-1(24),5,8(25),21-tetraene-4,14,17,20-tetrone with MolForge

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Related Compounds

(2R,15R,18S)-2-benzyl-18-[(1R)-1-hydroxyethyl]-15-methyl-10-[2-(2-methyl-1H-indol-3-yl)acetyl]-7,23-dioxa-3,6,10,13,16,19,24-heptazatricyclo[19.2.1.15,8]pentacosa-1(24),5,8(25),21-tetraene-4,14,17,20-tetrone
CID 155491742
(2R,15S)-15-benzyl-10-(3-methylbutanoyl)-2-(2-methylpropyl)-7,20-dioxa-3,6,10,13,16,21-hexazatricyclo[16.2.1.15,8]docosa-1(21),5,8(22),18-tetraene-4,14,17-trione
CID 154820079
(2R,15S)-15-benzyl-2-(2-methylpropyl)-10-(quinoxaline-2-carbonyl)-7,20-dioxa-3,6,10,13,16,21-hexazatricyclo[16.2.1.15,8]docosa-1(21),5,8(22),18-tetraene-4,14,17-trione
CID 154821953
(2R,15S)-15-benzyl-10-[2-(4-fluorophenoxy)acetyl]-2-(2-methylpropyl)-7,20-dioxa-3,6,10,13,16,21-hexazatricyclo[16.2.1.15,8]docosa-1(21),5,8(22),18-tetraene-4,14,17-trione
CID 154820660
(2R,15S)-15-benzyl-2-(2-methylpropyl)-10-[4-(1,2,4-triazol-1-yl)butanoyl]-7,20-dioxa-3,6,10,13,16,21-hexazatricyclo[16.2.1.15,8]docosa-1(21),5,8(22),18-tetraene-4,14,17-trione
CID 155913287
(4R,7R,10R)-10-benzyl-15-(2-methoxyacetyl)-4-methyl-7-(2-methylpropyl)-18-oxa-3,6,9,12,15,19-hexazabicyclo[15.2.1]icosa-1(19),17(20)-diene-2,5,8,11-tetrone
CID 137340831
(4S,7S,10R)-7,10-dibenzyl-15-(2-methoxyacetyl)-4-methyl-18-oxa-3,6,9,12,15,19-hexazabicyclo[15.2.1]icosa-1(19),17(20)-diene-2,5,8,11-tetrone
CID 137340309
(2R,15S)-15-benzyl-10-(6-chloroimidazo[1,2-a]pyridine-2-carbonyl)-2-(2-methylpropyl)-7,20-dioxa-3,6,10,13,16,21-hexazatricyclo[16.2.1.15,8]docosa-1(21),5,8(22),18-tetraene-4,14,17-trione
CID 154820647
(4S,7S,10R)-7,10-dibenzyl-4-methyl-15-(2-piperidin-1-ylacetyl)-18-oxa-3,6,9,12,15,19-hexazabicyclo[15.2.1]icosa-1(19),17(20)-diene-2,5,8,11-tetrone
CID 137342952
(4R,7R,10R)-10-benzyl-4-methyl-7-(2-methylpropyl)-15-(1H-pyrrole-3-carbonyl)-18-oxa-3,6,9,12,15,19-hexazabicyclo[15.2.1]icosa-1(19),17(20)-diene-2,5,8,11-tetrone
CID 137337579
(4R,7R,10R)-10-benzyl-4-methyl-15-(3-methyl-4-oxophthalazine-1-carbonyl)-7-(2-methylpropyl)-18-oxa-3,6,9,12,15,19-hexazabicyclo[15.2.1]icosa-1(19),17(20)-diene-2,5,8,11-tetrone
CID 137341015
(4S,17S)-4-benzyl-13-[(2S)-2-hydroxypropanoyl]-17-propan-2-yl-6-oxa-19-thia-3,10,13,16,21,22-hexazatricyclo[16.2.1.15,8]docosa-1(20),5(22),7,18(21)-tetraene-2,9,15-trione
CID 138806242

Frequently Asked Questions

What is the IUPAC name of (2R,15R,18S)-2-benzyl-18-[(1R)-1-hydroxyethyl]-15-methyl-10-(3-methylbutanoyl)-7,23-dioxa-3,6,10,13,16,19,24-heptazatricyclo[19.2.1.15,8]pentacosa-1(24),5,8(25),21-tetraene-4,14,17,20-tetrone?
The IUPAC name of (2R,15R,18S)-2-benzyl-18-[(1R)-1-hydroxyethyl]-15-methyl-10-(3-methylbutanoyl)-7,23-dioxa-3,6,10,13,16,19,24-heptazatricyclo[19.2.1.15,8]pentacosa-1(24),5,8(25),21-tetraene-4,14,17,20-tetrone (CID 154817002) is (2R,15R,18S)-2-benzyl-18-[(1R)-1-hydroxyethyl]-15-methyl-10-(3-methylbutanoyl)-7,23-dioxa-3,6,10,13,16,19,24-heptazatricyclo[19.2.1.15,8]pentacosa-1(24),5,8(25),21-tetraene-4,14,17,20-tetrone.
What is the SMILES notation for (2R,15R,18S)-2-benzyl-18-[(1R)-1-hydroxyethyl]-15-methyl-10-(3-methylbutanoyl)-7,23-dioxa-3,6,10,13,16,19,24-heptazatricyclo[19.2.1.15,8]pentacosa-1(24),5,8(25),21-tetraene-4,14,17,20-tetrone?
The canonical SMILES for (2R,15R,18S)-2-benzyl-18-[(1R)-1-hydroxyethyl]-15-methyl-10-(3-methylbutanoyl)-7,23-dioxa-3,6,10,13,16,19,24-heptazatricyclo[19.2.1.15,8]pentacosa-1(24),5,8(25),21-tetraene-4,14,17,20-tetrone is CC(C)CC(=O)N1CCNC(=O)[C@@H](C)NC(=O)[C@H]([C@@H](C)O)NC(=O)c2coc(n2)[C@@H](Cc2ccccc2)NC(=O)c2cc(on2)C1.
What is the InChIKey of (2R,15R,18S)-2-benzyl-18-[(1R)-1-hydroxyethyl]-15-methyl-10-(3-methylbutanoyl)-7,23-dioxa-3,6,10,13,16,19,24-heptazatricyclo[19.2.1.15,8]pentacosa-1(24),5,8(25),21-tetraene-4,14,17,20-tetrone?
The InChIKey is JAHSDSAMULPFSN-CQRKEVOWSA-N. The full InChI is InChI=1S/C31H39N7O8/c1-17(2)12-25(40)38-11-10-32-27(41)18(3)33-30(44)26(19(4)39)36-29(43)24-16-45-31(35-24)23(13-20-8-6-5-7-9-20)34-28(42)22-14-21(15-38)46-37-22/h5-9,14,16-19,23,26,39H,10-13,15H2,1-4H3,(H,32,41)(H,33,44)(H,34,42)(H,36,43)/t18-,19-,23-,26+/m1/s1.
What are the key properties of (2R,15R,18S)-2-benzyl-18-[(1R)-1-hydroxyethyl]-15-methyl-10-(3-methylbutanoyl)-7,23-dioxa-3,6,10,13,16,19,24-heptazatricyclo[19.2.1.15,8]pentacosa-1(24),5,8(25),21-tetraene-4,14,17,20-tetrone?
(2R,15R,18S)-2-benzyl-18-[(1R)-1-hydroxyethyl]-15-methyl-10-(3-methylbutanoyl)-7,23-dioxa-3,6,10,13,16,19,24-heptazatricyclo[19.2.1.15,8]pentacosa-1(24),5,8(25),21-tetraene-4,14,17,20-tetrone has a molecular weight of 637.69 g/mol, XLogP of 0.86, 5 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,15R,18S)-2-benzyl-18-[(1R)-1-hydroxyethyl]-15-methyl-10-(3-methylbutanoyl)-7,23-dioxa-3,6,10,13,16,19,24-heptazatricyclo[19.2.1.15,8]pentacosa-1(24),5,8(25),21-tetraene-4,14,17,20-tetrone is sourced from PubChem (CID 154817002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).