tert-butyl 2-[[(19S)-19-ethyl-19-hydroxy-10-(hydroxymethyl)-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]oxymethyl]prop-2-enoate

C29H30N2O8 — CID 178152635

IUPACtert-butyl 2-[[(19S)-19-ethyl-19-hydroxy-10-(hydroxymethyl)-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]oxymethyl]prop-2-enoate
SMILESC=C(COc1ccc2nc3c(c(CO)c2c1)Cn1c-3cc2c(c1=O)COC(=O)[C@]2(O)CC)C(=O)OC(C)(C)C
InChIInChI=1S/C29H30N2O8/c1-6-29(36)21-10-23-24-18(11-31(23)25(33)20(21)14-38-27(29)35)19(12-32)17-9-16(7-8-22(17)30-24)37-13-15(2)26(34)39-28(3,4)5/h7-10,32,36H,2,6,11-14H2,1,3-5H3/t29-/m0/s1
InChIKeyZXCVBHUEVYMXNX-LJAQVGFWSA-N
MW534.57 g/mol
LogP2.85
Rot. Bonds6

About tert-butyl 2-[[(19S)-19-ethyl-19-hydroxy-10-(hydroxymethyl)-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]oxymethyl]prop-2-enoate

tert-butyl 2-[[(19S)-19-ethyl-19-hydroxy-10-(hydroxymethyl)-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]oxymethyl]prop-2-enoate (PubChem CID 178152635) has the molecular formula C29H30N2O8 and a molecular weight of 534.57 g/mol. Its IUPAC name is tert-butyl 2-[[(19S)-19-ethyl-19-hydroxy-10-(hydroxymethyl)-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]oxymethyl]prop-2-enoate.

Molecular Properties

Compound Nametert-butyl 2-[[(19S)-19-ethyl-19-hydroxy-10-(hydroxymethyl)-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]oxymethyl]prop-2-enoate
PubChem CID178152635
Molecular FormulaC29H30N2O8
Molecular Weight534.57 g/mol
Exact Mass534.20
IUPAC Nametert-butyl 2-[[(19S)-19-ethyl-19-hydroxy-10-(hydroxymethyl)-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]oxymethyl]prop-2-enoate
SMILESC=C(COc1ccc2nc3c(c(CO)c2c1)Cn1c-3cc2c(c1=O)COC(=O)[C@]2(O)CC)C(=O)OC(C)(C)C
InChIInChI=1S/C29H30N2O8/c1-6-29(36)21-10-23-24-18(11-31(23)25(33)20(21)14-38-27(29)35)19(12-32)17-9-16(7-8-22(17)30-24)37-13-15(2)26(34)39-28(3,4)5/h7-10,32,36H,2,6,11-14H2,1,3-5H3/t29-/m0/s1
InChIKeyZXCVBHUEVYMXNX-LJAQVGFWSA-N
XLogP2.85
TPSA137.18 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.57
LogP ≤ 52.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze tert-butyl 2-[[(19S)-19-ethyl-19-hydroxy-10-(hydroxymethyl)-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]oxymethyl]prop-2-enoate 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
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)-10,19-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
2-[[(19S)-19-ethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,15(20)-heptaen-7-yl]oxymethyl]prop-2-enoic acid
CID 178152601
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
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
[(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
[(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-(2-hydroxyethyl)-N-methylcarbamate
CID 134572510
(19S)-19-ethyl-19-hydroxy-7-methoxy-10-methyl-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,15(20)-heptaene-14,18-dione
CID 57181553
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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[(19S)-19-ethyl-19-hydroxy-10-(hydroxymethyl)-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]oxymethyl]prop-2-enoate?
The IUPAC name of tert-butyl 2-[[(19S)-19-ethyl-19-hydroxy-10-(hydroxymethyl)-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]oxymethyl]prop-2-enoate (CID 178152635) is tert-butyl 2-[[(19S)-19-ethyl-19-hydroxy-10-(hydroxymethyl)-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]oxymethyl]prop-2-enoate.
What is the SMILES notation for tert-butyl 2-[[(19S)-19-ethyl-19-hydroxy-10-(hydroxymethyl)-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]oxymethyl]prop-2-enoate?
The canonical SMILES for tert-butyl 2-[[(19S)-19-ethyl-19-hydroxy-10-(hydroxymethyl)-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]oxymethyl]prop-2-enoate is C=C(COc1ccc2nc3c(c(CO)c2c1)Cn1c-3cc2c(c1=O)COC(=O)[C@]2(O)CC)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-[[(19S)-19-ethyl-19-hydroxy-10-(hydroxymethyl)-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]oxymethyl]prop-2-enoate?
The InChIKey is ZXCVBHUEVYMXNX-LJAQVGFWSA-N. The full InChI is InChI=1S/C29H30N2O8/c1-6-29(36)21-10-23-24-18(11-31(23)25(33)20(21)14-38-27(29)35)19(12-32)17-9-16(7-8-22(17)30-24)37-13-15(2)26(34)39-28(3,4)5/h7-10,32,36H,2,6,11-14H2,1,3-5H3/t29-/m0/s1.
What are the key properties of tert-butyl 2-[[(19S)-19-ethyl-19-hydroxy-10-(hydroxymethyl)-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]oxymethyl]prop-2-enoate?
tert-butyl 2-[[(19S)-19-ethyl-19-hydroxy-10-(hydroxymethyl)-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]oxymethyl]prop-2-enoate has a molecular weight of 534.57 g/mol, XLogP of 2.85, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[[(19S)-19-ethyl-19-hydroxy-10-(hydroxymethyl)-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]oxymethyl]prop-2-enoate is sourced from PubChem (CID 178152635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).