tert-butyl [(19S)-10,19-diethyl-19-hydroxy-18-oxo-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

C27H30N2O6 — CID 134482510

IUPACtert-butyl [(19S)-10,19-diethyl-19-hydroxy-18-oxo-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
SMILESCCc1c2c(nc3ccc(OC(=O)OC(C)(C)C)cc13)C1=CC3=C(COC(=O)[C@]3(O)CC)CN1C2
InChIInChI=1S/C27H30N2O6/c1-6-17-18-10-16(34-25(31)35-26(3,4)5)8-9-21(18)28-23-19(17)13-29-12-15-14-33-24(30)27(32,7-2)20(15)11-22(23)29/h8-11,32H,6-7,12-14H2,1-5H3/t27-/m0/s1
InChIKeyKHTHYRBCRFXDPV-MHZLTWQESA-N
MW478.55 g/mol
LogP4.28
Rot. Bonds3

About tert-butyl [(19S)-10,19-diethyl-19-hydroxy-18-oxo-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

tert-butyl [(19S)-10,19-diethyl-19-hydroxy-18-oxo-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 (PubChem CID 134482510) has the molecular formula C27H30N2O6 and a molecular weight of 478.55 g/mol. Its IUPAC name is tert-butyl [(19S)-10,19-diethyl-19-hydroxy-18-oxo-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.

Molecular Properties

Compound Nametert-butyl [(19S)-10,19-diethyl-19-hydroxy-18-oxo-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
PubChem CID134482510
Molecular FormulaC27H30N2O6
Molecular Weight478.55 g/mol
Exact Mass478.21
IUPAC Nametert-butyl [(19S)-10,19-diethyl-19-hydroxy-18-oxo-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
SMILESCCc1c2c(nc3ccc(OC(=O)OC(C)(C)C)cc13)C1=CC3=C(COC(=O)[C@]3(O)CC)CN1C2
InChIInChI=1S/C27H30N2O6/c1-6-17-18-10-16(34-25(31)35-26(3,4)5)8-9-21(18)28-23-19(17)13-29-12-15-14-33-24(30)27(32,7-2)20(15)11-22(23)29/h8-11,32H,6-7,12-14H2,1-5H3/t27-/m0/s1
InChIKeyKHTHYRBCRFXDPV-MHZLTWQESA-N
XLogP4.28
TPSA98.19 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.55
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenyl_carbonate', 'substructure': 'N/A'}

Analyze tert-butyl [(19S)-10,19-diethyl-19-hydroxy-18-oxo-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 with MolForge

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Related Compounds

[(19S)-10,19-diethyl-19-hydroxy-18-oxo-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-(2-methylprop-2-enoylamino)ethyl]carbamate
CID 118478582
tert-butyl [(19S)-10,19-diethyl-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 175715904
tert-butyl [(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;10-ethyl-7,19,19-trihydroxy-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 167551573
tert-butyl [(19R)-19-carbonochloridoyloxy-10-ethyl-19-iodo-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 88559315
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-[(2-methylpropan-2-yl)oxycarbonyloxy]-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-19-yl] 2-aminopropanoate
CID 129137901
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
[(19S)-10-ethyl-19-methyl-7-[(2-methylpropan-2-yl)oxycarbonyloxy]-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-19-yl] 2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]sulfanylacetate
CID 165001229
(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)-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-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

Frequently Asked Questions

What is the IUPAC name of tert-butyl [(19S)-10,19-diethyl-19-hydroxy-18-oxo-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?
The IUPAC name of tert-butyl [(19S)-10,19-diethyl-19-hydroxy-18-oxo-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 134482510) is tert-butyl [(19S)-10,19-diethyl-19-hydroxy-18-oxo-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.
What is the SMILES notation for tert-butyl [(19S)-10,19-diethyl-19-hydroxy-18-oxo-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?
The canonical SMILES for tert-butyl [(19S)-10,19-diethyl-19-hydroxy-18-oxo-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 is CCc1c2c(nc3ccc(OC(=O)OC(C)(C)C)cc13)C1=CC3=C(COC(=O)[C@]3(O)CC)CN1C2.
What is the InChIKey of tert-butyl [(19S)-10,19-diethyl-19-hydroxy-18-oxo-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?
The InChIKey is KHTHYRBCRFXDPV-MHZLTWQESA-N. The full InChI is InChI=1S/C27H30N2O6/c1-6-17-18-10-16(34-25(31)35-26(3,4)5)8-9-21(18)28-23-19(17)13-29-12-15-14-33-24(30)27(32,7-2)20(15)11-22(23)29/h8-11,32H,6-7,12-14H2,1-5H3/t27-/m0/s1.
What are the key properties of tert-butyl [(19S)-10,19-diethyl-19-hydroxy-18-oxo-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?
tert-butyl [(19S)-10,19-diethyl-19-hydroxy-18-oxo-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 has a molecular weight of 478.55 g/mol, XLogP of 4.28, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl [(19S)-10,19-diethyl-19-hydroxy-18-oxo-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 is sourced from PubChem (CID 134482510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).