4-O-[(1S,2R,3R,4S,5R,6S,8R,12R,13S,16R,19S,20R,21S)-14-ethyl-4,6,19-trimethoxy-16-methyl-9,11-dioxa-14-azaheptacyclo[10.7.2.12,5.01,13.03,8.08,12.016,20]docosan-21-yl] 1-O-methyl benzene-1,4-dicarboxylate

C34H45NO9 — CID 57390586

IUPAC4-O-[(1S,2R,3R,4S,5R,6S,8R,12R,13S,16R,19S,20R,21S)-14-ethyl-4,6,19-trimethoxy-16-methyl-9,11-dioxa-14-azaheptacyclo[10.7.2.12,5.01,13.03,8.08,12.016,20]docosan-21-yl] 1-O-methyl benzene-1,4-dicarboxylate
SMILESCCN1C[C@]2(C)CC[C@H](OC)[C@@]34[C@@H]5C[C@H]6[C@H](OC)[C@@H]5[C@@]5(C[C@@H]6OC)OCO[C@@]5([C@@H](OC(=O)c5ccc(C(=O)OC)cc5)[C@H]23)[C@@H]14
InChIInChI=1S/C34H45NO9/c1-7-35-16-31(2)13-12-23(39-4)33-21-14-20-22(38-3)15-32(24(21)25(20)40-5)34(30(33)35,43-17-42-32)27(26(31)33)44-29(37)19-10-8-18(9-11-19)28(36)41-6/h8-11,20-27,30H,7,12-17H2,1-6H3/t20-,21-,22+,23+,24-,25+,26-,27+,30+,31+,32-,33+,34+/m1/s1
InChIKeyHNQCHEPSHIIJPI-HHACNNEQSA-N
MW611.73 g/mol
LogP3.32
Rot. Bonds7

About 4-O-[(1S,2R,3R,4S,5R,6S,8R,12R,13S,16R,19S,20R,21S)-14-ethyl-4,6,19-trimethoxy-16-methyl-9,11-dioxa-14-azaheptacyclo[10.7.2.12,5.01,13.03,8.08,12.016,20]docosan-21-yl] 1-O-methyl benzene-1,4-dicarboxylate

4-O-[(1S,2R,3R,4S,5R,6S,8R,12R,13S,16R,19S,20R,21S)-14-ethyl-4,6,19-trimethoxy-16-methyl-9,11-dioxa-14-azaheptacyclo[10.7.2.12,5.01,13.03,8.08,12.016,20]docosan-21-yl] 1-O-methyl benzene-1,4-dicarboxylate (PubChem CID 57390586) has the molecular formula C34H45NO9 and a molecular weight of 611.73 g/mol. Its IUPAC name is 4-O-[(1S,2R,3R,4S,5R,6S,8R,12R,13S,16R,19S,20R,21S)-14-ethyl-4,6,19-trimethoxy-16-methyl-9,11-dioxa-14-azaheptacyclo[10.7.2.12,5.01,13.03,8.08,12.016,20]docosan-21-yl] 1-O-methyl benzene-1,4-dicarboxylate.

Molecular Properties

Compound Name4-O-[(1S,2R,3R,4S,5R,6S,8R,12R,13S,16R,19S,20R,21S)-14-ethyl-4,6,19-trimethoxy-16-methyl-9,11-dioxa-14-azaheptacyclo[10.7.2.12,5.01,13.03,8.08,12.016,20]docosan-21-yl] 1-O-methyl benzene-1,4-dicarboxylate
PubChem CID57390586
Molecular FormulaC34H45NO9
Molecular Weight611.73 g/mol
Exact Mass611.31
IUPAC Name4-O-[(1S,2R,3R,4S,5R,6S,8R,12R,13S,16R,19S,20R,21S)-14-ethyl-4,6,19-trimethoxy-16-methyl-9,11-dioxa-14-azaheptacyclo[10.7.2.12,5.01,13.03,8.08,12.016,20]docosan-21-yl] 1-O-methyl benzene-1,4-dicarboxylate
SMILESCCN1C[C@]2(C)CC[C@H](OC)[C@@]34[C@@H]5C[C@H]6[C@H](OC)[C@@H]5[C@@]5(C[C@@H]6OC)OCO[C@@]5([C@@H](OC(=O)c5ccc(C(=O)OC)cc5)[C@H]23)[C@@H]14
InChIInChI=1S/C34H45NO9/c1-7-35-16-31(2)13-12-23(39-4)33-21-14-20-22(38-3)15-32(24(21)25(20)40-5)34(30(33)35,43-17-42-32)27(26(31)33)44-29(37)19-10-8-18(9-11-19)28(36)41-6/h8-11,20-27,30H,7,12-17H2,1-6H3/t20-,21-,22+,23+,24-,25+,26-,27+,30+,31+,32-,33+,34+/m1/s1
InChIKeyHNQCHEPSHIIJPI-HHACNNEQSA-N
XLogP3.32
TPSA101.99 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500611.73
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze 4-O-[(1S,2R,3R,4S,5R,6S,8R,12R,13S,16R,19S,20R,21S)-14-ethyl-4,6,19-trimethoxy-16-methyl-9,11-dioxa-14-azaheptacyclo[10.7.2.12,5.01,13.03,8.08,12.016,20]docosan-21-yl] 1-O-methyl benzene-1,4-dicarboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-O-[(1S,2R,3R,4S,5R,6S,8R,12R,13S,16R,19S,20R,21S)-14-ethyl-4,6,19-trimethoxy-16-methyl-9,11-dioxa-14-azaheptacyclo[10.7.2.12,5.01,13.03,8.08,12.016,20]docosan-21-yl] 1-O-methyl benzene-1,4-dicarboxylate?
The IUPAC name of 4-O-[(1S,2R,3R,4S,5R,6S,8R,12R,13S,16R,19S,20R,21S)-14-ethyl-4,6,19-trimethoxy-16-methyl-9,11-dioxa-14-azaheptacyclo[10.7.2.12,5.01,13.03,8.08,12.016,20]docosan-21-yl] 1-O-methyl benzene-1,4-dicarboxylate (CID 57390586) is 4-O-[(1S,2R,3R,4S,5R,6S,8R,12R,13S,16R,19S,20R,21S)-14-ethyl-4,6,19-trimethoxy-16-methyl-9,11-dioxa-14-azaheptacyclo[10.7.2.12,5.01,13.03,8.08,12.016,20]docosan-21-yl] 1-O-methyl benzene-1,4-dicarboxylate.
What is the SMILES notation for 4-O-[(1S,2R,3R,4S,5R,6S,8R,12R,13S,16R,19S,20R,21S)-14-ethyl-4,6,19-trimethoxy-16-methyl-9,11-dioxa-14-azaheptacyclo[10.7.2.12,5.01,13.03,8.08,12.016,20]docosan-21-yl] 1-O-methyl benzene-1,4-dicarboxylate?
The canonical SMILES for 4-O-[(1S,2R,3R,4S,5R,6S,8R,12R,13S,16R,19S,20R,21S)-14-ethyl-4,6,19-trimethoxy-16-methyl-9,11-dioxa-14-azaheptacyclo[10.7.2.12,5.01,13.03,8.08,12.016,20]docosan-21-yl] 1-O-methyl benzene-1,4-dicarboxylate is CCN1C[C@]2(C)CC[C@H](OC)[C@@]34[C@@H]5C[C@H]6[C@H](OC)[C@@H]5[C@@]5(C[C@@H]6OC)OCO[C@@]5([C@@H](OC(=O)c5ccc(C(=O)OC)cc5)[C@H]23)[C@@H]14.
What is the InChIKey of 4-O-[(1S,2R,3R,4S,5R,6S,8R,12R,13S,16R,19S,20R,21S)-14-ethyl-4,6,19-trimethoxy-16-methyl-9,11-dioxa-14-azaheptacyclo[10.7.2.12,5.01,13.03,8.08,12.016,20]docosan-21-yl] 1-O-methyl benzene-1,4-dicarboxylate?
The InChIKey is HNQCHEPSHIIJPI-HHACNNEQSA-N. The full InChI is InChI=1S/C34H45NO9/c1-7-35-16-31(2)13-12-23(39-4)33-21-14-20-22(38-3)15-32(24(21)25(20)40-5)34(30(33)35,43-17-42-32)27(26(31)33)44-29(37)19-10-8-18(9-11-19)28(36)41-6/h8-11,20-27,30H,7,12-17H2,1-6H3/t20-,21-,22+,23+,24-,25+,26-,27+,30+,31+,32-,33+,34+/m1/s1.
What are the key properties of 4-O-[(1S,2R,3R,4S,5R,6S,8R,12R,13S,16R,19S,20R,21S)-14-ethyl-4,6,19-trimethoxy-16-methyl-9,11-dioxa-14-azaheptacyclo[10.7.2.12,5.01,13.03,8.08,12.016,20]docosan-21-yl] 1-O-methyl benzene-1,4-dicarboxylate?
4-O-[(1S,2R,3R,4S,5R,6S,8R,12R,13S,16R,19S,20R,21S)-14-ethyl-4,6,19-trimethoxy-16-methyl-9,11-dioxa-14-azaheptacyclo[10.7.2.12,5.01,13.03,8.08,12.016,20]docosan-21-yl] 1-O-methyl benzene-1,4-dicarboxylate has a molecular weight of 611.73 g/mol, XLogP of 3.32, 7 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-[(1S,2R,3R,4S,5R,6S,8R,12R,13S,16R,19S,20R,21S)-14-ethyl-4,6,19-trimethoxy-16-methyl-9,11-dioxa-14-azaheptacyclo[10.7.2.12,5.01,13.03,8.08,12.016,20]docosan-21-yl] 1-O-methyl benzene-1,4-dicarboxylate is sourced from PubChem (CID 57390586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).