(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

C30H41N7O8 — CID 154813215

IUPAC(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
SMILESO=C1NC[C@@H]2O[C@H](C(=O)N(CCNC3CCCC3)CC(=O)N3C[C@@H](n4cc(COc5ccccc5)nn4)C[C@@H]13)[C@H](O)[C@H](O)[C@H]2O
InChIInChI=1S/C30H41N7O8/c38-24-16-35(11-10-31-18-6-4-5-7-18)30(43)28-27(41)26(40)25(39)23(45-28)13-32-29(42)22-12-20(15-36(22)24)37-14-19(33-34-37)17-44-21-8-2-1-3-9-21/h1-3,8-9,14,18,20,22-23,25-28,31,39-41H,4-7,10-13,15-17H2,(H,32,42)/t20-,22-,23-,25-,26+,27+,28-/m0/s1
InChIKeyOYJSUXQISYHGMH-PNALLZJFSA-N
MW627.70 g/mol
LogP-1.66
Rot. Bonds8

About (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

(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 (PubChem CID 154813215) has the molecular formula C30H41N7O8 and a molecular weight of 627.70 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID154813215
Molecular FormulaC30H41N7O8
Molecular Weight627.70 g/mol
Exact Mass627.30
IUPAC Name(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
SMILESO=C1NC[C@@H]2O[C@H](C(=O)N(CCNC3CCCC3)CC(=O)N3C[C@@H](n4cc(COc5ccccc5)nn4)C[C@@H]13)[C@H](O)[C@H](O)[C@H]2O
InChIInChI=1S/C30H41N7O8/c38-24-16-35(11-10-31-18-6-4-5-7-18)30(43)28-27(41)26(40)25(39)23(45-28)13-32-29(42)22-12-20(15-36(22)24)37-14-19(33-34-37)17-44-21-8-2-1-3-9-21/h1-3,8-9,14,18,20,22-23,25-28,31,39-41H,4-7,10-13,15-17H2,(H,32,42)/t20-,22-,23-,25-,26+,27+,28-/m0/s1
InChIKeyOYJSUXQISYHGMH-PNALLZJFSA-N
XLogP-1.66
TPSA191.61 Ų
H-Bond Donors5
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500627.70
LogP ≤ 5-1.66
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1012

Analyze (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 with MolForge

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Related Compounds

(1S,5S,7S,14S,15R,16R,17R)-12-[2-(cyclopentylamino)ethyl]-7-[(4,4-difluorocyclohexyl)amino]-15,16,17-trihydroxy-18-oxa-3,9,12-triazatricyclo[12.3.1.05,9]octadecane-4,10,13-trione
CID 146116335
(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
(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,5R,12S)-13,14-dihydroxy-5-[[1-(4-hydroxyphenyl)triazol-4-yl]methyl]-9-[2-(oxan-4-ylamino)ethyl]-15-oxa-3,6,9-triazabicyclo[10.2.1]pentadecane-4,7,10-trione
CID 154813662
(1R,5R,12S)-5-[[1-(4-fluorophenyl)triazol-4-yl]methyl]-13,14-dihydroxy-9-[2-(oxan-4-ylamino)ethyl]-15-oxa-3,6,9-triazabicyclo[10.2.1]pentadecane-4,7,10-trione
CID 154813668
(15S,17S)-17-[4-(methoxymethyl)triazol-1-yl]-4-(1-propan-2-ylpiperidin-4-yl)-7,10-dioxa-1,4,13-triazabicyclo[13.3.0]octadecane-2,5,14-trione
CID 146116363
(16S,18S)-1'-benzyl-18-[4-(methoxymethyl)triazol-1-yl]spiro[8,11-dioxa-1,5,14-triazabicyclo[14.3.0]nonadecane-4,4'-piperidine]-2,6,15-trione
CID 146116385
(2,6-difluorophenyl)-[3-[4-(phenoxymethyl)triazol-1-yl]azetidin-1-yl]methanone
CID 91629925
1-[1-(2-bromophenyl)sulfonylazetidin-3-yl]-4-(phenoxymethyl)triazole
CID 91629969
4-(phenoxymethyl)-1-[1-(4-pyrazol-1-ylphenyl)sulfonylazetidin-3-yl]triazole
CID 91629975
N-[2-[(15S,17S)-17-[(1-methylpiperidin-4-yl)amino]-2,5,14-trioxo-7,10-dioxa-1,4,13-triazabicyclo[13.3.0]octadecan-4-yl]ethyl]-2-phenoxyacetamide
CID 146116344
N-[(3S,3aS,6R,6aR)-6-[4-(phenoxymethyl)triazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]cyclohexanecarboxamide
CID 163174212

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is O=C1NC[C@@H]2O[C@H](C(=O)N(CCNC3CCCC3)CC(=O)N3C[C@@H](n4cc(COc5ccccc5)nn4)C[C@@H]13)[C@H](O)[C@H](O)[C@H]2O.
What is the InChIKey of (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?
The InChIKey is OYJSUXQISYHGMH-PNALLZJFSA-N. The full InChI is InChI=1S/C30H41N7O8/c38-24-16-35(11-10-31-18-6-4-5-7-18)30(43)28-27(41)26(40)25(39)23(45-28)13-32-29(42)22-12-20(15-36(22)24)37-14-19(33-34-37)17-44-21-8-2-1-3-9-21/h1-3,8-9,14,18,20,22-23,25-28,31,39-41H,4-7,10-13,15-17H2,(H,32,42)/t20-,22-,23-,25-,26+,27+,28-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 627.70 g/mol, XLogP of -1.66, 8 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 154813215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).