[(19S)-10,19-diethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl] N-(2-hydroxyethyl)-N-methylcarbamate

C26H27N3O7 — CID 134572510

IUPAC[(19S)-10,19-diethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl] N-(2-hydroxyethyl)-N-methylcarbamate
SMILESCCc1c2c(nc3ccc(OC(=O)N(C)CCO)cc13)-c1cc3c(c(=O)n1C2)COC(=O)[C@]3(O)CC
InChIInChI=1S/C26H27N3O7/c1-4-15-16-10-14(36-25(33)28(3)8-9-30)6-7-20(16)27-22-17(15)12-29-21(22)11-19-18(23(29)31)13-35-24(32)26(19,34)5-2/h6-7,10-11,30,34H,4-5,8-9,12-13H2,1-3H3/t26-/m0/s1
InChIKeyGHILHTVONXDTLB-SANMLTNESA-N
MW493.52 g/mol
LogP2.06
Rot. Bonds5

About [(19S)-10,19-diethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl] N-(2-hydroxyethyl)-N-methylcarbamate

[(19S)-10,19-diethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl] N-(2-hydroxyethyl)-N-methylcarbamate (PubChem CID 134572510) has the molecular formula C26H27N3O7 and a molecular weight of 493.52 g/mol. Its IUPAC name is [(19S)-10,19-diethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl] N-(2-hydroxyethyl)-N-methylcarbamate.

Molecular Properties

Compound Name[(19S)-10,19-diethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl] N-(2-hydroxyethyl)-N-methylcarbamate
PubChem CID134572510
Molecular FormulaC26H27N3O7
Molecular Weight493.52 g/mol
Exact Mass493.18
IUPAC Name[(19S)-10,19-diethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl] N-(2-hydroxyethyl)-N-methylcarbamate
SMILESCCc1c2c(nc3ccc(OC(=O)N(C)CCO)cc13)-c1cc3c(c(=O)n1C2)COC(=O)[C@]3(O)CC
InChIInChI=1S/C26H27N3O7/c1-4-15-16-10-14(36-25(33)28(3)8-9-30)6-7-20(16)27-22-17(15)12-29-21(22)11-19-18(23(29)31)13-35-24(32)26(19,34)5-2/h6-7,10-11,30,34H,4-5,8-9,12-13H2,1-3H3/t26-/m0/s1
InChIKeyGHILHTVONXDTLB-SANMLTNESA-N
XLogP2.06
TPSA131.19 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.52
LogP ≤ 52.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze [(19S)-10,19-diethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl] N-(2-hydroxyethyl)-N-methylcarbamate with MolForge

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Related Compounds

(19S)-7-[[(19S)-10,19-diethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl]peroxy]-10,19-diethyl-19-hydroxy-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaene-14,18-dione
CID 155779325
(19S)-10,19-diethyl-19-hydroxy-7-methoxy-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaene-14,18-dione
CID 11133259
(19S)-10,19-diethyl-19-hydroxy-7-phosphanyloxy-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaene-14,18-dione
CID 155483007
[(19S)-10,19-diethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl] heptanoate
CID 59667323
[(19S)-10,19-diethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl] N-methoxycarbamate
CID 87770540
1-chloroethyl (10,19-diethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl) carbonate
CID 123339502
(19S)-10,19-diethyl-7,19-dihydroxy-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaene-14,18-dione;[(19S)-10,19-diethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl] propanoate;propanoic acid
CID 159441978
7-tert-butylperoxy-10,19-diethyl-19-hydroxy-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaene-14,18-dione
CID 118888834
4-[(10,19-diethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl)oxysulfanyl]benzoic acid
CID 126639829
O-[[(19S)-19-ethyl-19-hydroxy-14,18-dioxo-10-(2-trimethylsilylethyl)-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl]] N,N-dimethylcarbamothioate
CID 25266353
(4-carboniodidoyloxyphenyl)methyl [(19S)-10,19-diethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl] carbonate
CID 90146827
[(19S)-10,19-diethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl]boronic acid
CID 77107945

Frequently Asked Questions

What is the IUPAC name of [(19S)-10,19-diethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl] N-(2-hydroxyethyl)-N-methylcarbamate?
The IUPAC name of [(19S)-10,19-diethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl] N-(2-hydroxyethyl)-N-methylcarbamate (CID 134572510) is [(19S)-10,19-diethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl] N-(2-hydroxyethyl)-N-methylcarbamate.
What is the SMILES notation for [(19S)-10,19-diethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl] N-(2-hydroxyethyl)-N-methylcarbamate?
The canonical SMILES for [(19S)-10,19-diethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl] N-(2-hydroxyethyl)-N-methylcarbamate is CCc1c2c(nc3ccc(OC(=O)N(C)CCO)cc13)-c1cc3c(c(=O)n1C2)COC(=O)[C@]3(O)CC.
What is the InChIKey of [(19S)-10,19-diethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl] N-(2-hydroxyethyl)-N-methylcarbamate?
The InChIKey is GHILHTVONXDTLB-SANMLTNESA-N. The full InChI is InChI=1S/C26H27N3O7/c1-4-15-16-10-14(36-25(33)28(3)8-9-30)6-7-20(16)27-22-17(15)12-29-21(22)11-19-18(23(29)31)13-35-24(32)26(19,34)5-2/h6-7,10-11,30,34H,4-5,8-9,12-13H2,1-3H3/t26-/m0/s1.
What are the key properties of [(19S)-10,19-diethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl] N-(2-hydroxyethyl)-N-methylcarbamate?
[(19S)-10,19-diethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl] N-(2-hydroxyethyl)-N-methylcarbamate has a molecular weight of 493.52 g/mol, XLogP of 2.06, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(19S)-10,19-diethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl] N-(2-hydroxyethyl)-N-methylcarbamate is sourced from PubChem (CID 134572510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).