tetramethyl 3-[(2R,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]-3,22-diazahexacyclo[10.10.1.02,10.04,9.015,23.016,21]tricosa-1(22),2(10),4,6,8,11,15(23),16,18,20-decaene-11,13,14,14-tetracarboxylate

C34H30N2O12 — CID 102463509

IUPACtetramethyl 3-[(2R,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]-3,22-diazahexacyclo[10.10.1.02,10.04,9.015,23.016,21]tricosa-1(22),2(10),4,6,8,11,15(23),16,18,20-decaene-11,13,14,14-tetracarboxylate
SMILESCOC(=O)c1c2c3c(c4ccccc4nc3c3c1c1ccccc1n3[C@@H]1OCC(O)[C@H](O)[C@H]1O)C(C(=O)OC)(C(=O)OC)C2C(=O)OC
InChIInChI=1S/C34H30N2O12/c1-44-30(40)21-19-15-10-6-8-12-17(15)36(29-28(39)27(38)18(37)13-48-29)26(19)25-22-20(21)24(31(41)45-2)34(32(42)46-3,33(43)47-4)23(22)14-9-5-7-11-16(14)35-25/h5-12,18,24,27-29,37-39H,13H2,1-4H3/t18?,24?,27-,28+,29+/m0/s1
InChIKeyUBFAZCGRRQKNTN-XOOKJCHUSA-N
MW658.62 g/mol
LogP1.75
Rot. Bonds5

About tetramethyl 3-[(2R,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]-3,22-diazahexacyclo[10.10.1.02,10.04,9.015,23.016,21]tricosa-1(22),2(10),4,6,8,11,15(23),16,18,20-decaene-11,13,14,14-tetracarboxylate

tetramethyl 3-[(2R,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]-3,22-diazahexacyclo[10.10.1.02,10.04,9.015,23.016,21]tricosa-1(22),2(10),4,6,8,11,15(23),16,18,20-decaene-11,13,14,14-tetracarboxylate (PubChem CID 102463509) has the molecular formula C34H30N2O12 and a molecular weight of 658.62 g/mol. Its IUPAC name is tetramethyl 3-[(2R,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]-3,22-diazahexacyclo[10.10.1.02,10.04,9.015,23.016,21]tricosa-1(22),2(10),4,6,8,11,15(23),16,18,20-decaene-11,13,14,14-tetracarboxylate.

Molecular Properties

Compound Nametetramethyl 3-[(2R,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]-3,22-diazahexacyclo[10.10.1.02,10.04,9.015,23.016,21]tricosa-1(22),2(10),4,6,8,11,15(23),16,18,20-decaene-11,13,14,14-tetracarboxylate
PubChem CID102463509
Molecular FormulaC34H30N2O12
Molecular Weight658.62 g/mol
Exact Mass658.18
IUPAC Nametetramethyl 3-[(2R,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]-3,22-diazahexacyclo[10.10.1.02,10.04,9.015,23.016,21]tricosa-1(22),2(10),4,6,8,11,15(23),16,18,20-decaene-11,13,14,14-tetracarboxylate
SMILESCOC(=O)c1c2c3c(c4ccccc4nc3c3c1c1ccccc1n3[C@@H]1OCC(O)[C@H](O)[C@H]1O)C(C(=O)OC)(C(=O)OC)C2C(=O)OC
InChIInChI=1S/C34H30N2O12/c1-44-30(40)21-19-15-10-6-8-12-17(15)36(29-28(39)27(38)18(37)13-48-29)26(19)25-22-20(21)24(31(41)45-2)34(32(42)46-3,33(43)47-4)23(22)14-9-5-7-11-16(14)35-25/h5-12,18,24,27-29,37-39H,13H2,1-4H3/t18?,24?,27-,28+,29+/m0/s1
InChIKeyUBFAZCGRRQKNTN-XOOKJCHUSA-N
XLogP1.75
TPSA192.94 Ų
H-Bond Donors3
H-Bond Acceptors14
Rotatable Bonds5
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500658.62
LogP ≤ 51.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Analyze tetramethyl 3-[(2R,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]-3,22-diazahexacyclo[10.10.1.02,10.04,9.015,23.016,21]tricosa-1(22),2(10),4,6,8,11,15(23),16,18,20-decaene-11,13,14,14-tetracarboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tetramethyl 3-[(2R,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]-3,22-diazahexacyclo[10.10.1.02,10.04,9.015,23.016,21]tricosa-1(22),2(10),4,6,8,11,15(23),16,18,20-decaene-11,13,14,14-tetracarboxylate?
The IUPAC name of tetramethyl 3-[(2R,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]-3,22-diazahexacyclo[10.10.1.02,10.04,9.015,23.016,21]tricosa-1(22),2(10),4,6,8,11,15(23),16,18,20-decaene-11,13,14,14-tetracarboxylate (CID 102463509) is tetramethyl 3-[(2R,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]-3,22-diazahexacyclo[10.10.1.02,10.04,9.015,23.016,21]tricosa-1(22),2(10),4,6,8,11,15(23),16,18,20-decaene-11,13,14,14-tetracarboxylate.
What is the SMILES notation for tetramethyl 3-[(2R,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]-3,22-diazahexacyclo[10.10.1.02,10.04,9.015,23.016,21]tricosa-1(22),2(10),4,6,8,11,15(23),16,18,20-decaene-11,13,14,14-tetracarboxylate?
The canonical SMILES for tetramethyl 3-[(2R,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]-3,22-diazahexacyclo[10.10.1.02,10.04,9.015,23.016,21]tricosa-1(22),2(10),4,6,8,11,15(23),16,18,20-decaene-11,13,14,14-tetracarboxylate is COC(=O)c1c2c3c(c4ccccc4nc3c3c1c1ccccc1n3[C@@H]1OCC(O)[C@H](O)[C@H]1O)C(C(=O)OC)(C(=O)OC)C2C(=O)OC.
What is the InChIKey of tetramethyl 3-[(2R,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]-3,22-diazahexacyclo[10.10.1.02,10.04,9.015,23.016,21]tricosa-1(22),2(10),4,6,8,11,15(23),16,18,20-decaene-11,13,14,14-tetracarboxylate?
The InChIKey is UBFAZCGRRQKNTN-XOOKJCHUSA-N. The full InChI is InChI=1S/C34H30N2O12/c1-44-30(40)21-19-15-10-6-8-12-17(15)36(29-28(39)27(38)18(37)13-48-29)26(19)25-22-20(21)24(31(41)45-2)34(32(42)46-3,33(43)47-4)23(22)14-9-5-7-11-16(14)35-25/h5-12,18,24,27-29,37-39H,13H2,1-4H3/t18?,24?,27-,28+,29+/m0/s1.
What are the key properties of tetramethyl 3-[(2R,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]-3,22-diazahexacyclo[10.10.1.02,10.04,9.015,23.016,21]tricosa-1(22),2(10),4,6,8,11,15(23),16,18,20-decaene-11,13,14,14-tetracarboxylate?
tetramethyl 3-[(2R,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]-3,22-diazahexacyclo[10.10.1.02,10.04,9.015,23.016,21]tricosa-1(22),2(10),4,6,8,11,15(23),16,18,20-decaene-11,13,14,14-tetracarboxylate has a molecular weight of 658.62 g/mol, XLogP of 1.75, 5 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for tetramethyl 3-[(2R,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]-3,22-diazahexacyclo[10.10.1.02,10.04,9.015,23.016,21]tricosa-1(22),2(10),4,6,8,11,15(23),16,18,20-decaene-11,13,14,14-tetracarboxylate is sourced from PubChem (CID 102463509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).