(1S,8S,13R,14S,18S,19R,20R,21R)-19,20,21-trihydroxy-6-(oxan-4-yl)-13-[4-(phenoxymethyl)triazol-1-yl]-22-oxa-3,6,10,16-tetrazatetracyclo[16.3.1.03,8.010,14]docosane-2,9,15-trione

C31H41N7O9 — CID 146116411

IUPAC(1S,8S,13R,14S,18S,19R,20R,21R)-19,20,21-trihydroxy-6-(oxan-4-yl)-13-[4-(phenoxymethyl)triazol-1-yl]-22-oxa-3,6,10,16-tetrazatetracyclo[16.3.1.03,8.010,14]docosane-2,9,15-trione
SMILESO=C1NC[C@@H]2O[C@H](C(=O)N3CCN(C4CCOCC4)C[C@H]3C(=O)N3CC[C@@H](n4cc(COc5ccccc5)nn4)[C@@H]13)[C@H](O)[C@H](O)[C@H]2O
InChIInChI=1S/C31H41N7O9/c39-25-23-14-32-29(42)24-21(38-15-18(33-34-38)17-46-20-4-2-1-3-5-20)6-9-37(24)30(43)22-16-35(19-7-12-45-13-8-19)10-11-36(22)31(44)28(47-23)27(41)26(25)40/h1-5,15,19,21-28,39-41H,6-14,16-17H2,(H,32,42)/t21-,22+,23+,24+,25+,26-,27-,28+/m1/s1
InChIKeyGXGUPPQPSKAHBY-UHLWYNEBSA-N
MW655.71 g/mol
LogP-2.33
Rot. Bonds5

About (1S,8S,13R,14S,18S,19R,20R,21R)-19,20,21-trihydroxy-6-(oxan-4-yl)-13-[4-(phenoxymethyl)triazol-1-yl]-22-oxa-3,6,10,16-tetrazatetracyclo[16.3.1.03,8.010,14]docosane-2,9,15-trione

(1S,8S,13R,14S,18S,19R,20R,21R)-19,20,21-trihydroxy-6-(oxan-4-yl)-13-[4-(phenoxymethyl)triazol-1-yl]-22-oxa-3,6,10,16-tetrazatetracyclo[16.3.1.03,8.010,14]docosane-2,9,15-trione (PubChem CID 146116411) has the molecular formula C31H41N7O9 and a molecular weight of 655.71 g/mol. Its IUPAC name is (1S,8S,13R,14S,18S,19R,20R,21R)-19,20,21-trihydroxy-6-(oxan-4-yl)-13-[4-(phenoxymethyl)triazol-1-yl]-22-oxa-3,6,10,16-tetrazatetracyclo[16.3.1.03,8.010,14]docosane-2,9,15-trione.

Molecular Properties

Compound Name(1S,8S,13R,14S,18S,19R,20R,21R)-19,20,21-trihydroxy-6-(oxan-4-yl)-13-[4-(phenoxymethyl)triazol-1-yl]-22-oxa-3,6,10,16-tetrazatetracyclo[16.3.1.03,8.010,14]docosane-2,9,15-trione
PubChem CID146116411
Molecular FormulaC31H41N7O9
Molecular Weight655.71 g/mol
Exact Mass655.30
IUPAC Name(1S,8S,13R,14S,18S,19R,20R,21R)-19,20,21-trihydroxy-6-(oxan-4-yl)-13-[4-(phenoxymethyl)triazol-1-yl]-22-oxa-3,6,10,16-tetrazatetracyclo[16.3.1.03,8.010,14]docosane-2,9,15-trione
SMILESO=C1NC[C@@H]2O[C@H](C(=O)N3CCN(C4CCOCC4)C[C@H]3C(=O)N3CC[C@@H](n4cc(COc5ccccc5)nn4)[C@@H]13)[C@H](O)[C@H](O)[C@H]2O
InChIInChI=1S/C31H41N7O9/c39-25-23-14-32-29(42)24-21(38-15-18(33-34-38)17-46-20-4-2-1-3-5-20)6-9-37(24)30(43)22-16-35(19-7-12-45-13-8-19)10-11-36(22)31(44)28(47-23)27(41)26(25)40/h1-5,15,19,21-28,39-41H,6-14,16-17H2,(H,32,42)/t21-,22+,23+,24+,25+,26-,27-,28+/m1/s1
InChIKeyGXGUPPQPSKAHBY-UHLWYNEBSA-N
XLogP-2.33
TPSA192.05 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds5
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500655.71
LogP ≤ 5-2.33
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1013

Analyze (1S,8S,13R,14S,18S,19R,20R,21R)-19,20,21-trihydroxy-6-(oxan-4-yl)-13-[4-(phenoxymethyl)triazol-1-yl]-22-oxa-3,6,10,16-tetrazatetracyclo[16.3.1.03,8.010,14]docosane-2,9,15-trione with MolForge

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Related Compounds

(1S,8S,13R,14S,18S,19R,20R,21R)-13-[4-(4-fluorophenyl)triazol-1-yl]-19,20,21-trihydroxy-6-(oxan-4-yl)-22-oxa-3,6,10,16-tetrazatetracyclo[16.3.1.03,8.010,14]docosane-2,9,15-trione
CID 154813235
(1S,5S,7S,14S,15R,16R,17R)-12-[2-(cyclopentylamino)ethyl]-15,16,17-trihydroxy-7-[4-(phenoxymethyl)triazol-1-yl]-18-oxa-3,9,12-triazatricyclo[12.3.1.05,9]octadecane-4,10,13-trione
CID 154813215
(1S,5S,7S)-21-(4,4-difluorocyclohexyl)-5-[4-(phenoxymethyl)triazol-1-yl]-12,15-dioxa-3,9,18,21-tetrazatricyclo[16.4.0.03,7]docosane-2,8,17-trione
CID 146116314
(1R,5S,21S,24R)-24-[4-(methoxymethyl)triazol-1-yl]-7-(oxan-4-yl)-18,25-dioxa-3,7,10-triazatetracyclo[19.3.1.05,10.012,17]pentacosa-12,14,16-triene-4,11-dione
CID 122165155
(1R,5S,21S,24R)-7-cyclobutyl-24-[4-(methoxymethyl)triazol-1-yl]-18,25-dioxa-3,7,10-triazatetracyclo[19.3.1.05,10.012,17]pentacosa-12,14,16-triene-4,11-dione
CID 122165153
5-(oxan-4-yl)-2-(phenoxymethyl)-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one
CID 72703406
(1R,5S,21S,24S)-24-hydroxy-7-(oxan-4-yl)-18,25-dioxa-3,7,10-triazatetracyclo[19.3.1.05,10.012,17]pentacosa-12,14,16-triene-4,11-dione
CID 122165061
2-[4-[(4-phenylphenoxy)methyl]triazol-1-yl]oxane-3,4,5-triol
CID 59360646
(2,6-difluorophenyl)-[3-[4-(phenoxymethyl)triazol-1-yl]azetidin-1-yl]methanone
CID 91629925
[4-[(3R)-3-methoxypyrrolidin-1-yl]phenyl]-[3-[4-(phenoxymethyl)triazol-1-yl]azetidin-1-yl]methanone
CID 124760672
(3R)-1-(oxan-4-yl)-3-[4-(2-phenoxyacetyl)piperazin-1-yl]piperidin-2-one
CID 97342885
morpholin-4-yl-[(3R,6R)-6-[[4-(phenoxymethyl)triazol-1-yl]methyl]-1-azabicyclo[2.2.2]octan-3-yl]methanone
CID 44715954

Frequently Asked Questions

What is the IUPAC name of (1S,8S,13R,14S,18S,19R,20R,21R)-19,20,21-trihydroxy-6-(oxan-4-yl)-13-[4-(phenoxymethyl)triazol-1-yl]-22-oxa-3,6,10,16-tetrazatetracyclo[16.3.1.03,8.010,14]docosane-2,9,15-trione?
The IUPAC name of (1S,8S,13R,14S,18S,19R,20R,21R)-19,20,21-trihydroxy-6-(oxan-4-yl)-13-[4-(phenoxymethyl)triazol-1-yl]-22-oxa-3,6,10,16-tetrazatetracyclo[16.3.1.03,8.010,14]docosane-2,9,15-trione (CID 146116411) is (1S,8S,13R,14S,18S,19R,20R,21R)-19,20,21-trihydroxy-6-(oxan-4-yl)-13-[4-(phenoxymethyl)triazol-1-yl]-22-oxa-3,6,10,16-tetrazatetracyclo[16.3.1.03,8.010,14]docosane-2,9,15-trione.
What is the SMILES notation for (1S,8S,13R,14S,18S,19R,20R,21R)-19,20,21-trihydroxy-6-(oxan-4-yl)-13-[4-(phenoxymethyl)triazol-1-yl]-22-oxa-3,6,10,16-tetrazatetracyclo[16.3.1.03,8.010,14]docosane-2,9,15-trione?
The canonical SMILES for (1S,8S,13R,14S,18S,19R,20R,21R)-19,20,21-trihydroxy-6-(oxan-4-yl)-13-[4-(phenoxymethyl)triazol-1-yl]-22-oxa-3,6,10,16-tetrazatetracyclo[16.3.1.03,8.010,14]docosane-2,9,15-trione is O=C1NC[C@@H]2O[C@H](C(=O)N3CCN(C4CCOCC4)C[C@H]3C(=O)N3CC[C@@H](n4cc(COc5ccccc5)nn4)[C@@H]13)[C@H](O)[C@H](O)[C@H]2O.
What is the InChIKey of (1S,8S,13R,14S,18S,19R,20R,21R)-19,20,21-trihydroxy-6-(oxan-4-yl)-13-[4-(phenoxymethyl)triazol-1-yl]-22-oxa-3,6,10,16-tetrazatetracyclo[16.3.1.03,8.010,14]docosane-2,9,15-trione?
The InChIKey is GXGUPPQPSKAHBY-UHLWYNEBSA-N. The full InChI is InChI=1S/C31H41N7O9/c39-25-23-14-32-29(42)24-21(38-15-18(33-34-38)17-46-20-4-2-1-3-5-20)6-9-37(24)30(43)22-16-35(19-7-12-45-13-8-19)10-11-36(22)31(44)28(47-23)27(41)26(25)40/h1-5,15,19,21-28,39-41H,6-14,16-17H2,(H,32,42)/t21-,22+,23+,24+,25+,26-,27-,28+/m1/s1.
What are the key properties of (1S,8S,13R,14S,18S,19R,20R,21R)-19,20,21-trihydroxy-6-(oxan-4-yl)-13-[4-(phenoxymethyl)triazol-1-yl]-22-oxa-3,6,10,16-tetrazatetracyclo[16.3.1.03,8.010,14]docosane-2,9,15-trione?
(1S,8S,13R,14S,18S,19R,20R,21R)-19,20,21-trihydroxy-6-(oxan-4-yl)-13-[4-(phenoxymethyl)triazol-1-yl]-22-oxa-3,6,10,16-tetrazatetracyclo[16.3.1.03,8.010,14]docosane-2,9,15-trione has a molecular weight of 655.71 g/mol, XLogP of -2.33, 5 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,8S,13R,14S,18S,19R,20R,21R)-19,20,21-trihydroxy-6-(oxan-4-yl)-13-[4-(phenoxymethyl)triazol-1-yl]-22-oxa-3,6,10,16-tetrazatetracyclo[16.3.1.03,8.010,14]docosane-2,9,15-trione is sourced from PubChem (CID 146116411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).