ethyl 7-[4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-17-ethyl-16-methyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene-3-carboxylate

C29H40N2O7 — CID 123337030

IUPACethyl 7-[4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-17-ethyl-16-methyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene-3-carboxylate
SMILESCCOC(=O)n1c2c(c3cc(OC4CC(O)C(O)C(CO)O4)ccc31)CCN1CC3CC2C1C(CC)C3C
InChIInChI=1S/C29H40N2O7/c1-4-18-15(3)16-10-21-26(18)30(13-16)9-8-19-20-11-17(37-25-12-23(33)28(34)24(14-32)38-25)6-7-22(20)31(27(19)21)29(35)36-5-2/h6-7,11,15-16,18,21,23-26,28,32-34H,4-5,8-10,12-14H2,1-3H3
InChIKeyVMRBUENJKASRQC-UHFFFAOYSA-N
MW528.65 g/mol
LogP2.86
Rot. Bonds5

About ethyl 7-[4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-17-ethyl-16-methyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene-3-carboxylate

ethyl 7-[4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-17-ethyl-16-methyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene-3-carboxylate (PubChem CID 123337030) has the molecular formula C29H40N2O7 and a molecular weight of 528.65 g/mol. Its IUPAC name is ethyl 7-[4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-17-ethyl-16-methyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene-3-carboxylate.

Molecular Properties

Compound Nameethyl 7-[4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-17-ethyl-16-methyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene-3-carboxylate
PubChem CID123337030
Molecular FormulaC29H40N2O7
Molecular Weight528.65 g/mol
Exact Mass528.28
IUPAC Nameethyl 7-[4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-17-ethyl-16-methyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene-3-carboxylate
SMILESCCOC(=O)n1c2c(c3cc(OC4CC(O)C(O)C(CO)O4)ccc31)CCN1CC3CC2C1C(CC)C3C
InChIInChI=1S/C29H40N2O7/c1-4-18-15(3)16-10-21-26(18)30(13-16)9-8-19-20-11-17(37-25-12-23(33)28(34)24(14-32)38-25)6-7-22(20)31(27(19)21)29(35)36-5-2/h6-7,11,15-16,18,21,23-26,28,32-34H,4-5,8-10,12-14H2,1-3H3
InChIKeyVMRBUENJKASRQC-UHFFFAOYSA-N
XLogP2.86
TPSA113.62 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.65
LogP ≤ 52.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze ethyl 7-[4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-17-ethyl-16-methyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 7-[4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-17-ethyl-16-methyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene-3-carboxylate?
The IUPAC name of ethyl 7-[4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-17-ethyl-16-methyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene-3-carboxylate (CID 123337030) is ethyl 7-[4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-17-ethyl-16-methyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene-3-carboxylate.
What is the SMILES notation for ethyl 7-[4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-17-ethyl-16-methyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene-3-carboxylate?
The canonical SMILES for ethyl 7-[4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-17-ethyl-16-methyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene-3-carboxylate is CCOC(=O)n1c2c(c3cc(OC4CC(O)C(O)C(CO)O4)ccc31)CCN1CC3CC2C1C(CC)C3C.
What is the InChIKey of ethyl 7-[4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-17-ethyl-16-methyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene-3-carboxylate?
The InChIKey is VMRBUENJKASRQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H40N2O7/c1-4-18-15(3)16-10-21-26(18)30(13-16)9-8-19-20-11-17(37-25-12-23(33)28(34)24(14-32)38-25)6-7-22(20)31(27(19)21)29(35)36-5-2/h6-7,11,15-16,18,21,23-26,28,32-34H,4-5,8-10,12-14H2,1-3H3.
What are the key properties of ethyl 7-[4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-17-ethyl-16-methyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene-3-carboxylate?
ethyl 7-[4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-17-ethyl-16-methyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene-3-carboxylate has a molecular weight of 528.65 g/mol, XLogP of 2.86, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-[4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-17-ethyl-16-methyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene-3-carboxylate is sourced from PubChem (CID 123337030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).