methyl (1S,15S,16S,18S,20S)-20-ethyl-15-hydroxy-6-methoxy-17-oxa-3,13-diazahexacyclo[11.7.0.02,10.03,18.04,9.016,20]icosa-2(10),4(9),5,7-tetraene-18-carboxylate

C22H26N2O5 — CID 162991712

IUPACmethyl (1S,15S,16S,18S,20S)-20-ethyl-15-hydroxy-6-methoxy-17-oxa-3,13-diazahexacyclo[11.7.0.02,10.03,18.04,9.016,20]icosa-2(10),4(9),5,7-tetraene-18-carboxylate
SMILESCC[C@@]12C[C@@]3(C(=O)OC)O[C@@H]1[C@@H](O)CN1CCc4c(n3c3cc(OC)ccc43)[C@@H]12
InChIInChI=1S/C22H26N2O5/c1-4-21-11-22(20(26)28-3)24-15-9-12(27-2)5-6-13(15)14-7-8-23(18(21)17(14)24)10-16(25)19(21)29-22/h5-6,9,16,18-19,25H,4,7-8,10-11H2,1-3H3/t16-,18+,19+,21-,22-/m0/s1
InChIKeyDFVNOPYNGMIZGL-DUYZSDFPSA-N
MW398.46 g/mol
LogP1.95
Rot. Bonds3

About methyl (1S,15S,16S,18S,20S)-20-ethyl-15-hydroxy-6-methoxy-17-oxa-3,13-diazahexacyclo[11.7.0.02,10.03,18.04,9.016,20]icosa-2(10),4(9),5,7-tetraene-18-carboxylate

methyl (1S,15S,16S,18S,20S)-20-ethyl-15-hydroxy-6-methoxy-17-oxa-3,13-diazahexacyclo[11.7.0.02,10.03,18.04,9.016,20]icosa-2(10),4(9),5,7-tetraene-18-carboxylate (PubChem CID 162991712) has the molecular formula C22H26N2O5 and a molecular weight of 398.46 g/mol. Its IUPAC name is methyl (1S,15S,16S,18S,20S)-20-ethyl-15-hydroxy-6-methoxy-17-oxa-3,13-diazahexacyclo[11.7.0.02,10.03,18.04,9.016,20]icosa-2(10),4(9),5,7-tetraene-18-carboxylate.

Molecular Properties

Compound Namemethyl (1S,15S,16S,18S,20S)-20-ethyl-15-hydroxy-6-methoxy-17-oxa-3,13-diazahexacyclo[11.7.0.02,10.03,18.04,9.016,20]icosa-2(10),4(9),5,7-tetraene-18-carboxylate
PubChem CID162991712
Molecular FormulaC22H26N2O5
Molecular Weight398.46 g/mol
Exact Mass398.18
IUPAC Namemethyl (1S,15S,16S,18S,20S)-20-ethyl-15-hydroxy-6-methoxy-17-oxa-3,13-diazahexacyclo[11.7.0.02,10.03,18.04,9.016,20]icosa-2(10),4(9),5,7-tetraene-18-carboxylate
SMILESCC[C@@]12C[C@@]3(C(=O)OC)O[C@@H]1[C@@H](O)CN1CCc4c(n3c3cc(OC)ccc43)[C@@H]12
InChIInChI=1S/C22H26N2O5/c1-4-21-11-22(20(26)28-3)24-15-9-12(27-2)5-6-13(15)14-7-8-23(18(21)17(14)24)10-16(25)19(21)29-22/h5-6,9,16,18-19,25H,4,7-8,10-11H2,1-3H3/t16-,18+,19+,21-,22-/m0/s1
InChIKeyDFVNOPYNGMIZGL-DUYZSDFPSA-N
XLogP1.95
TPSA73.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.46
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl (1S,15S,16S,18S,20S)-20-ethyl-15-hydroxy-6-methoxy-17-oxa-3,13-diazahexacyclo[11.7.0.02,10.03,18.04,9.016,20]icosa-2(10),4(9),5,7-tetraene-18-carboxylate with MolForge

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Related Compounds

Verruculogen
CID 13887805
Fumitremorgin A
CID 107713
Fumitremorgin B
CID 105113
Verruculogen TR 1
CID 104862
12,13-Dihydroxyfumitremorgin C
CID 10001648
Verruculogen TR 2
CID 100721
Dihydroxyfumitremorgin C
CID 14019526
(9S,14S,17S,23R,24S)-23,24-Dihydroxy-5-methoxy-12,12-dimethyl-9-(2-methylprop-1-enyl)-10,11-dioxa-8,15,21-triazahexacyclo[12.10.1.02,7.08,25.015,23.017,21]pentacosa-1(25),2(7),3,5-tetraene-16,22-dione
CID 9806407
5H,14H-Pyrrolo(1'',2'':4',5')pyrazino(1',2':1,6)pyrido(3,4-b)indole-5,14-dione, 1,2,3,5a,6,11,12,14a-octahydro-5a,6-dihydroxy-9-methoxy-11-(3-methyl-2-butenyl)-12-(2-methyl-1-propenyl)-, (5aR,6S,12S,14aS)-
CID 628311
Cyclotryprostatin B
CID 10788514
12beta-hydroxyverruculogen TR-2
CID 76318715
Prenylcyclotryprostatin B
CID 139584277

Frequently Asked Questions

What is the IUPAC name of methyl (1S,15S,16S,18S,20S)-20-ethyl-15-hydroxy-6-methoxy-17-oxa-3,13-diazahexacyclo[11.7.0.02,10.03,18.04,9.016,20]icosa-2(10),4(9),5,7-tetraene-18-carboxylate?
The IUPAC name of methyl (1S,15S,16S,18S,20S)-20-ethyl-15-hydroxy-6-methoxy-17-oxa-3,13-diazahexacyclo[11.7.0.02,10.03,18.04,9.016,20]icosa-2(10),4(9),5,7-tetraene-18-carboxylate (CID 162991712) is methyl (1S,15S,16S,18S,20S)-20-ethyl-15-hydroxy-6-methoxy-17-oxa-3,13-diazahexacyclo[11.7.0.02,10.03,18.04,9.016,20]icosa-2(10),4(9),5,7-tetraene-18-carboxylate.
What is the SMILES notation for methyl (1S,15S,16S,18S,20S)-20-ethyl-15-hydroxy-6-methoxy-17-oxa-3,13-diazahexacyclo[11.7.0.02,10.03,18.04,9.016,20]icosa-2(10),4(9),5,7-tetraene-18-carboxylate?
The canonical SMILES for methyl (1S,15S,16S,18S,20S)-20-ethyl-15-hydroxy-6-methoxy-17-oxa-3,13-diazahexacyclo[11.7.0.02,10.03,18.04,9.016,20]icosa-2(10),4(9),5,7-tetraene-18-carboxylate is CC[C@@]12C[C@@]3(C(=O)OC)O[C@@H]1[C@@H](O)CN1CCc4c(n3c3cc(OC)ccc43)[C@@H]12.
What is the InChIKey of methyl (1S,15S,16S,18S,20S)-20-ethyl-15-hydroxy-6-methoxy-17-oxa-3,13-diazahexacyclo[11.7.0.02,10.03,18.04,9.016,20]icosa-2(10),4(9),5,7-tetraene-18-carboxylate?
The InChIKey is DFVNOPYNGMIZGL-DUYZSDFPSA-N. The full InChI is InChI=1S/C22H26N2O5/c1-4-21-11-22(20(26)28-3)24-15-9-12(27-2)5-6-13(15)14-7-8-23(18(21)17(14)24)10-16(25)19(21)29-22/h5-6,9,16,18-19,25H,4,7-8,10-11H2,1-3H3/t16-,18+,19+,21-,22-/m0/s1.
What are the key properties of methyl (1S,15S,16S,18S,20S)-20-ethyl-15-hydroxy-6-methoxy-17-oxa-3,13-diazahexacyclo[11.7.0.02,10.03,18.04,9.016,20]icosa-2(10),4(9),5,7-tetraene-18-carboxylate?
methyl (1S,15S,16S,18S,20S)-20-ethyl-15-hydroxy-6-methoxy-17-oxa-3,13-diazahexacyclo[11.7.0.02,10.03,18.04,9.016,20]icosa-2(10),4(9),5,7-tetraene-18-carboxylate has a molecular weight of 398.46 g/mol, XLogP of 1.95, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,15S,16S,18S,20S)-20-ethyl-15-hydroxy-6-methoxy-17-oxa-3,13-diazahexacyclo[11.7.0.02,10.03,18.04,9.016,20]icosa-2(10),4(9),5,7-tetraene-18-carboxylate is sourced from PubChem (CID 162991712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).