(1R,5S,8S,20S,23S)-23-hydroxy-6-(4-methylcyclohexyl)-17,24-dioxa-3,6,9-triazatetracyclo[18.3.1.15,8.011,16]pentacosa-11,13,15-triene-4,10-dione

C27H39N3O5 — CID 125415840

IUPAC(1R,5S,8S,20S,23S)-23-hydroxy-6-(4-methylcyclohexyl)-17,24-dioxa-3,6,9-triazatetracyclo[18.3.1.15,8.011,16]pentacosa-11,13,15-triene-4,10-dione
SMILESCC1CCC(N2C[C@@H]3C[C@H]2C(=O)NC[C@H]2O[C@H](CCOc4ccccc4C(=O)N3)CC[C@@H]2O)CC1
InChIInChI=1S/C27H39N3O5/c1-17-6-8-19(9-7-17)30-16-18-14-22(30)27(33)28-15-25-23(31)11-10-20(35-25)12-13-34-24-5-3-2-4-21(24)26(32)29-18/h2-5,17-20,22-23,25,31H,6-16H2,1H3,(H,28,33)(H,29,32)/t17?,18-,19?,20-,22-,23-,25+/m0/s1
InChIKeyGJEOQKCMWMUBMS-OUWNFZQOSA-N
MW485.63 g/mol
LogP2.25
Rot. Bonds1

About (1R,5S,8S,20S,23S)-23-hydroxy-6-(4-methylcyclohexyl)-17,24-dioxa-3,6,9-triazatetracyclo[18.3.1.15,8.011,16]pentacosa-11,13,15-triene-4,10-dione

(1R,5S,8S,20S,23S)-23-hydroxy-6-(4-methylcyclohexyl)-17,24-dioxa-3,6,9-triazatetracyclo[18.3.1.15,8.011,16]pentacosa-11,13,15-triene-4,10-dione (PubChem CID 125415840) has the molecular formula C27H39N3O5 and a molecular weight of 485.63 g/mol. Its IUPAC name is (1R,5S,8S,20S,23S)-23-hydroxy-6-(4-methylcyclohexyl)-17,24-dioxa-3,6,9-triazatetracyclo[18.3.1.15,8.011,16]pentacosa-11,13,15-triene-4,10-dione.

Molecular Properties

Compound Name(1R,5S,8S,20S,23S)-23-hydroxy-6-(4-methylcyclohexyl)-17,24-dioxa-3,6,9-triazatetracyclo[18.3.1.15,8.011,16]pentacosa-11,13,15-triene-4,10-dione
PubChem CID125415840
Molecular FormulaC27H39N3O5
Molecular Weight485.63 g/mol
Exact Mass485.29
IUPAC Name(1R,5S,8S,20S,23S)-23-hydroxy-6-(4-methylcyclohexyl)-17,24-dioxa-3,6,9-triazatetracyclo[18.3.1.15,8.011,16]pentacosa-11,13,15-triene-4,10-dione
SMILESCC1CCC(N2C[C@@H]3C[C@H]2C(=O)NC[C@H]2O[C@H](CCOc4ccccc4C(=O)N3)CC[C@@H]2O)CC1
InChIInChI=1S/C27H39N3O5/c1-17-6-8-19(9-7-17)30-16-18-14-22(30)27(33)28-15-25-23(31)11-10-20(35-25)12-13-34-24-5-3-2-4-21(24)26(32)29-18/h2-5,17-20,22-23,25,31H,6-16H2,1H3,(H,28,33)(H,29,32)/t17?,18-,19?,20-,22-,23-,25+/m0/s1
InChIKeyGJEOQKCMWMUBMS-OUWNFZQOSA-N
XLogP2.25
TPSA100.13 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.63
LogP ≤ 52.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (1R,5S,8S,20S,23S)-23-hydroxy-6-(4-methylcyclohexyl)-17,24-dioxa-3,6,9-triazatetracyclo[18.3.1.15,8.011,16]pentacosa-11,13,15-triene-4,10-dione with MolForge

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Related Compounds

(1R,5S,8S,20S,23S)-6-cyclobutyl-23-hydroxy-14-phenyl-17,24-dioxa-3,6,9-triazatetracyclo[18.3.1.15,8.011,16]pentacosa-11(16),12,14-triene-4,10-dione
CID 125416034
(1R,5S,8S,20S,23S)-6-(cyclopropylmethyl)-23-hydroxy-17,24-dioxa-3,6,9-triazatetracyclo[18.3.1.15,8.011,16]pentacosa-11,13,15-triene-4,10-dione
CID 125415955
tert-butyl (1R,5S,8S,20S,23S)-23-hydroxy-4,10-dioxo-17,24-dioxa-3,6,9-triazatetracyclo[18.3.1.15,8.011,16]pentacosa-11,13,15-triene-6-carboxylate
CID 125415919
(1R,5S,8S,20S,23S)-23-hydroxy-6-(1-methylpiperidin-4-yl)-14-pyridin-4-yl-17,24-dioxa-3,6,9-triazatetracyclo[18.3.1.15,8.011,16]pentacosa-11(16),12,14-triene-4,10-dione
CID 125416027
(1R,5S,8S,20S,23S)-6-(1-acetylpiperidin-4-yl)-14-cyclopentyl-23-hydroxy-17,24-dioxa-3,6,9-triazatetracyclo[18.3.1.15,8.011,16]pentacosa-11(16),12,14-triene-4,10-dione
CID 125416041
(1R,5S,8S,20S,23S)-14-cyclopentyl-6-(4,4-difluorocyclohexyl)-23-hydroxy-17,24-dioxa-3,6,9-triazatetracyclo[18.3.1.15,8.011,16]pentacosa-11(16),12,14-triene-4,10-dione
CID 125415794
(1R,5S,8S,20S,23S)-6-(1-acetylpiperidin-4-yl)-23-hydroxy-14-(1-methylpyrazol-4-yl)-17,24-dioxa-3,6,9-triazatetracyclo[18.3.1.15,8.011,16]pentacosa-11(16),12,14-triene-4,10-dione
CID 125415948
(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
(1R,5S,8S,20S,23S)-N-ethyl-23-hydroxy-4,10-dioxo-14-propan-2-yl-17,24-dioxa-3,6,9-triazatetracyclo[18.3.1.15,8.011,16]pentacosa-11(16),12,14-triene-6-carboxamide
CID 172883711
(1R,5S,8S,20S,23S)-23-hydroxy-6-(1H-imidazol-5-ylmethyl)-14-phenyl-17,24-dioxa-3,6,9-triazatetracyclo[18.3.1.15,8.011,16]pentacosa-11(16),12,14-triene-4,10-dione
CID 125415882
N-[4-[[(1R,5S,8S,20S,23S)-23-hydroxy-4,10-dioxo-14-phenyl-17,24-dioxa-3,6,9-triazatetracyclo[18.3.1.15,8.011,16]pentacosa-11(16),12,14-trien-6-yl]methyl]phenyl]acetamide
CID 125415933
(1R,5S,8S,20S,23S)-N-(3-chlorophenyl)-23-hydroxy-4,10-dioxo-14-propan-2-yl-17,24-dioxa-3,6,9-triazatetracyclo[18.3.1.15,8.011,16]pentacosa-11(16),12,14-triene-6-carboxamide
CID 172883722

Frequently Asked Questions

What is the IUPAC name of (1R,5S,8S,20S,23S)-23-hydroxy-6-(4-methylcyclohexyl)-17,24-dioxa-3,6,9-triazatetracyclo[18.3.1.15,8.011,16]pentacosa-11,13,15-triene-4,10-dione?
The IUPAC name of (1R,5S,8S,20S,23S)-23-hydroxy-6-(4-methylcyclohexyl)-17,24-dioxa-3,6,9-triazatetracyclo[18.3.1.15,8.011,16]pentacosa-11,13,15-triene-4,10-dione (CID 125415840) is (1R,5S,8S,20S,23S)-23-hydroxy-6-(4-methylcyclohexyl)-17,24-dioxa-3,6,9-triazatetracyclo[18.3.1.15,8.011,16]pentacosa-11,13,15-triene-4,10-dione.
What is the SMILES notation for (1R,5S,8S,20S,23S)-23-hydroxy-6-(4-methylcyclohexyl)-17,24-dioxa-3,6,9-triazatetracyclo[18.3.1.15,8.011,16]pentacosa-11,13,15-triene-4,10-dione?
The canonical SMILES for (1R,5S,8S,20S,23S)-23-hydroxy-6-(4-methylcyclohexyl)-17,24-dioxa-3,6,9-triazatetracyclo[18.3.1.15,8.011,16]pentacosa-11,13,15-triene-4,10-dione is CC1CCC(N2C[C@@H]3C[C@H]2C(=O)NC[C@H]2O[C@H](CCOc4ccccc4C(=O)N3)CC[C@@H]2O)CC1.
What is the InChIKey of (1R,5S,8S,20S,23S)-23-hydroxy-6-(4-methylcyclohexyl)-17,24-dioxa-3,6,9-triazatetracyclo[18.3.1.15,8.011,16]pentacosa-11,13,15-triene-4,10-dione?
The InChIKey is GJEOQKCMWMUBMS-OUWNFZQOSA-N. The full InChI is InChI=1S/C27H39N3O5/c1-17-6-8-19(9-7-17)30-16-18-14-22(30)27(33)28-15-25-23(31)11-10-20(35-25)12-13-34-24-5-3-2-4-21(24)26(32)29-18/h2-5,17-20,22-23,25,31H,6-16H2,1H3,(H,28,33)(H,29,32)/t17?,18-,19?,20-,22-,23-,25+/m0/s1.
What are the key properties of (1R,5S,8S,20S,23S)-23-hydroxy-6-(4-methylcyclohexyl)-17,24-dioxa-3,6,9-triazatetracyclo[18.3.1.15,8.011,16]pentacosa-11,13,15-triene-4,10-dione?
(1R,5S,8S,20S,23S)-23-hydroxy-6-(4-methylcyclohexyl)-17,24-dioxa-3,6,9-triazatetracyclo[18.3.1.15,8.011,16]pentacosa-11,13,15-triene-4,10-dione has a molecular weight of 485.63 g/mol, XLogP of 2.25, 1 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5S,8S,20S,23S)-23-hydroxy-6-(4-methylcyclohexyl)-17,24-dioxa-3,6,9-triazatetracyclo[18.3.1.15,8.011,16]pentacosa-11,13,15-triene-4,10-dione is sourced from PubChem (CID 125415840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).