propan-2-yl (1R,3S,13R)-21,23,24-trimethoxy-22-methyl-10,15-dioxo-2-oxa-11,14,17-triazahexacyclo[11.6.6.03,11.04,9.014,19.020,25]pentacosa-4,6,8,18,20(25),21,23-heptaene-17-carboxylate

C29H31N3O8 — CID 44580085

IUPACpropan-2-yl (1R,3S,13R)-21,23,24-trimethoxy-22-methyl-10,15-dioxo-2-oxa-11,14,17-triazahexacyclo[11.6.6.03,11.04,9.014,19.020,25]pentacosa-4,6,8,18,20(25),21,23-heptaene-17-carboxylate
SMILESCOc1c(C)c(OC)c2c(c1OC)[C@@H]1CN3C(=O)c4ccccc4[C@@H]3O[C@H]2C2=CN(C(=O)OC(C)C)CC(=O)N21
InChIInChI=1S/C29H31N3O8/c1-14(2)39-29(35)30-11-19-25-22-21(26(38-6)24(37-5)15(3)23(22)36-4)18(32(19)20(33)13-30)12-31-27(34)16-9-7-8-10-17(16)28(31)40-25/h7-11,14,18,25,28H,12-13H2,1-6H3/t18-,25-,28-/m0/s1
InChIKeyODODRHVQOTXWAG-QJGUAIBQSA-N
MW549.58 g/mol
LogP3.83
Rot. Bonds4

About propan-2-yl (1R,3S,13R)-21,23,24-trimethoxy-22-methyl-10,15-dioxo-2-oxa-11,14,17-triazahexacyclo[11.6.6.03,11.04,9.014,19.020,25]pentacosa-4,6,8,18,20(25),21,23-heptaene-17-carboxylate

propan-2-yl (1R,3S,13R)-21,23,24-trimethoxy-22-methyl-10,15-dioxo-2-oxa-11,14,17-triazahexacyclo[11.6.6.03,11.04,9.014,19.020,25]pentacosa-4,6,8,18,20(25),21,23-heptaene-17-carboxylate (PubChem CID 44580085) has the molecular formula C29H31N3O8 and a molecular weight of 549.58 g/mol. Its IUPAC name is propan-2-yl (1R,3S,13R)-21,23,24-trimethoxy-22-methyl-10,15-dioxo-2-oxa-11,14,17-triazahexacyclo[11.6.6.03,11.04,9.014,19.020,25]pentacosa-4,6,8,18,20(25),21,23-heptaene-17-carboxylate.

Molecular Properties

Compound Namepropan-2-yl (1R,3S,13R)-21,23,24-trimethoxy-22-methyl-10,15-dioxo-2-oxa-11,14,17-triazahexacyclo[11.6.6.03,11.04,9.014,19.020,25]pentacosa-4,6,8,18,20(25),21,23-heptaene-17-carboxylate
PubChem CID44580085
Molecular FormulaC29H31N3O8
Molecular Weight549.58 g/mol
Exact Mass549.21
IUPAC Namepropan-2-yl (1R,3S,13R)-21,23,24-trimethoxy-22-methyl-10,15-dioxo-2-oxa-11,14,17-triazahexacyclo[11.6.6.03,11.04,9.014,19.020,25]pentacosa-4,6,8,18,20(25),21,23-heptaene-17-carboxylate
SMILESCOc1c(C)c(OC)c2c(c1OC)[C@@H]1CN3C(=O)c4ccccc4[C@@H]3O[C@H]2C2=CN(C(=O)OC(C)C)CC(=O)N21
InChIInChI=1S/C29H31N3O8/c1-14(2)39-29(35)30-11-19-25-22-21(26(38-6)24(37-5)15(3)23(22)36-4)18(32(19)20(33)13-30)12-31-27(34)16-9-7-8-10-17(16)28(31)40-25/h7-11,14,18,25,28H,12-13H2,1-6H3/t18-,25-,28-/m0/s1
InChIKeyODODRHVQOTXWAG-QJGUAIBQSA-N
XLogP3.83
TPSA107.08 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.58
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze propan-2-yl (1R,3S,13R)-21,23,24-trimethoxy-22-methyl-10,15-dioxo-2-oxa-11,14,17-triazahexacyclo[11.6.6.03,11.04,9.014,19.020,25]pentacosa-4,6,8,18,20(25),21,23-heptaene-17-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl (1R,3S,13R)-21,23,24-trimethoxy-22-methyl-10,15-dioxo-2-oxa-11,14,17-triazahexacyclo[11.6.6.03,11.04,9.014,19.020,25]pentacosa-4,6,8,18,20(25),21,23-heptaene-17-carboxylate?
The IUPAC name of propan-2-yl (1R,3S,13R)-21,23,24-trimethoxy-22-methyl-10,15-dioxo-2-oxa-11,14,17-triazahexacyclo[11.6.6.03,11.04,9.014,19.020,25]pentacosa-4,6,8,18,20(25),21,23-heptaene-17-carboxylate (CID 44580085) is propan-2-yl (1R,3S,13R)-21,23,24-trimethoxy-22-methyl-10,15-dioxo-2-oxa-11,14,17-triazahexacyclo[11.6.6.03,11.04,9.014,19.020,25]pentacosa-4,6,8,18,20(25),21,23-heptaene-17-carboxylate.
What is the SMILES notation for propan-2-yl (1R,3S,13R)-21,23,24-trimethoxy-22-methyl-10,15-dioxo-2-oxa-11,14,17-triazahexacyclo[11.6.6.03,11.04,9.014,19.020,25]pentacosa-4,6,8,18,20(25),21,23-heptaene-17-carboxylate?
The canonical SMILES for propan-2-yl (1R,3S,13R)-21,23,24-trimethoxy-22-methyl-10,15-dioxo-2-oxa-11,14,17-triazahexacyclo[11.6.6.03,11.04,9.014,19.020,25]pentacosa-4,6,8,18,20(25),21,23-heptaene-17-carboxylate is COc1c(C)c(OC)c2c(c1OC)[C@@H]1CN3C(=O)c4ccccc4[C@@H]3O[C@H]2C2=CN(C(=O)OC(C)C)CC(=O)N21.
What is the InChIKey of propan-2-yl (1R,3S,13R)-21,23,24-trimethoxy-22-methyl-10,15-dioxo-2-oxa-11,14,17-triazahexacyclo[11.6.6.03,11.04,9.014,19.020,25]pentacosa-4,6,8,18,20(25),21,23-heptaene-17-carboxylate?
The InChIKey is ODODRHVQOTXWAG-QJGUAIBQSA-N. The full InChI is InChI=1S/C29H31N3O8/c1-14(2)39-29(35)30-11-19-25-22-21(26(38-6)24(37-5)15(3)23(22)36-4)18(32(19)20(33)13-30)12-31-27(34)16-9-7-8-10-17(16)28(31)40-25/h7-11,14,18,25,28H,12-13H2,1-6H3/t18-,25-,28-/m0/s1.
What are the key properties of propan-2-yl (1R,3S,13R)-21,23,24-trimethoxy-22-methyl-10,15-dioxo-2-oxa-11,14,17-triazahexacyclo[11.6.6.03,11.04,9.014,19.020,25]pentacosa-4,6,8,18,20(25),21,23-heptaene-17-carboxylate?
propan-2-yl (1R,3S,13R)-21,23,24-trimethoxy-22-methyl-10,15-dioxo-2-oxa-11,14,17-triazahexacyclo[11.6.6.03,11.04,9.014,19.020,25]pentacosa-4,6,8,18,20(25),21,23-heptaene-17-carboxylate has a molecular weight of 549.58 g/mol, XLogP of 3.83, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl (1R,3S,13R)-21,23,24-trimethoxy-22-methyl-10,15-dioxo-2-oxa-11,14,17-triazahexacyclo[11.6.6.03,11.04,9.014,19.020,25]pentacosa-4,6,8,18,20(25),21,23-heptaene-17-carboxylate is sourced from PubChem (CID 44580085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).