[(6aR,10aR)-6,6-dimethyl-3-(2-methyloctan-2-yl)-9-oxo-7,8,10,10a-tetrahydro-6aH-benzo[c]chromen-1-yl] 2,2-dimethyl-3-[(4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraene-5-carbonyl)amino]propanoate

C45H58N2O7 — CID 160860012

IUPAC[(6aR,10aR)-6,6-dimethyl-3-(2-methyloctan-2-yl)-9-oxo-7,8,10,10a-tetrahydro-6aH-benzo[c]chromen-1-yl] 2,2-dimethyl-3-[(4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraene-5-carbonyl)amino]propanoate
SMILESCCCCCCC(C)(C)c1cc(OC(=O)C(C)(C)CNC(=O)c2cc3cc4c5c(c3oc2=O)CCCN5CCC4)c2c(c1)OC(C)(C)[C@@H]1CCC(=O)C[C@@H]21
InChIInChI=1S/C45H58N2O7/c1-8-9-10-11-18-43(2,3)29-23-35(37-32-25-30(48)16-17-34(32)45(6,7)54-36(37)24-29)52-42(51)44(4,5)26-46-40(49)33-22-28-21-27-14-12-19-47-20-13-15-31(38(27)47)39(28)53-41(33)50/h21-24,32,34H,8-20,25-26H2,1-7H3,(H,46,49)/t32-,34-/m1/s1
InChIKeyRBWJIMGTANPAKY-ZFEZZJPFSA-N
MW738.97 g/mol
LogP8.73
Rot. Bonds11

About [(6aR,10aR)-6,6-dimethyl-3-(2-methyloctan-2-yl)-9-oxo-7,8,10,10a-tetrahydro-6aH-benzo[c]chromen-1-yl] 2,2-dimethyl-3-[(4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraene-5-carbonyl)amino]propanoate

[(6aR,10aR)-6,6-dimethyl-3-(2-methyloctan-2-yl)-9-oxo-7,8,10,10a-tetrahydro-6aH-benzo[c]chromen-1-yl] 2,2-dimethyl-3-[(4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraene-5-carbonyl)amino]propanoate (PubChem CID 160860012) has the molecular formula C45H58N2O7 and a molecular weight of 738.97 g/mol. Its IUPAC name is [(6aR,10aR)-6,6-dimethyl-3-(2-methyloctan-2-yl)-9-oxo-7,8,10,10a-tetrahydro-6aH-benzo[c]chromen-1-yl] 2,2-dimethyl-3-[(4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraene-5-carbonyl)amino]propanoate.

Molecular Properties

Compound Name[(6aR,10aR)-6,6-dimethyl-3-(2-methyloctan-2-yl)-9-oxo-7,8,10,10a-tetrahydro-6aH-benzo[c]chromen-1-yl] 2,2-dimethyl-3-[(4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraene-5-carbonyl)amino]propanoate
PubChem CID160860012
Molecular FormulaC45H58N2O7
Molecular Weight738.97 g/mol
Exact Mass738.42
IUPAC Name[(6aR,10aR)-6,6-dimethyl-3-(2-methyloctan-2-yl)-9-oxo-7,8,10,10a-tetrahydro-6aH-benzo[c]chromen-1-yl] 2,2-dimethyl-3-[(4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraene-5-carbonyl)amino]propanoate
SMILESCCCCCCC(C)(C)c1cc(OC(=O)C(C)(C)CNC(=O)c2cc3cc4c5c(c3oc2=O)CCCN5CCC4)c2c(c1)OC(C)(C)[C@@H]1CCC(=O)C[C@@H]21
InChIInChI=1S/C45H58N2O7/c1-8-9-10-11-18-43(2,3)29-23-35(37-32-25-30(48)16-17-34(32)45(6,7)54-36(37)24-29)52-42(51)44(4,5)26-46-40(49)33-22-28-21-27-14-12-19-47-20-13-15-31(38(27)47)39(28)53-41(33)50/h21-24,32,34H,8-20,25-26H2,1-7H3,(H,46,49)/t32-,34-/m1/s1
InChIKeyRBWJIMGTANPAKY-ZFEZZJPFSA-N
XLogP8.73
TPSA115.15 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500738.97
LogP ≤ 58.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze [(6aR,10aR)-6,6-dimethyl-3-(2-methyloctan-2-yl)-9-oxo-7,8,10,10a-tetrahydro-6aH-benzo[c]chromen-1-yl] 2,2-dimethyl-3-[(4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraene-5-carbonyl)amino]propanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(6aR,10aR)-6,6-dimethyl-3-(2-methyloctan-2-yl)-9-oxo-7,8,10,10a-tetrahydro-6aH-benzo[c]chromen-1-yl] 2,2-dimethyl-3-[(4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraene-5-carbonyl)amino]propanoate?
The IUPAC name of [(6aR,10aR)-6,6-dimethyl-3-(2-methyloctan-2-yl)-9-oxo-7,8,10,10a-tetrahydro-6aH-benzo[c]chromen-1-yl] 2,2-dimethyl-3-[(4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraene-5-carbonyl)amino]propanoate (CID 160860012) is [(6aR,10aR)-6,6-dimethyl-3-(2-methyloctan-2-yl)-9-oxo-7,8,10,10a-tetrahydro-6aH-benzo[c]chromen-1-yl] 2,2-dimethyl-3-[(4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraene-5-carbonyl)amino]propanoate.
What is the SMILES notation for [(6aR,10aR)-6,6-dimethyl-3-(2-methyloctan-2-yl)-9-oxo-7,8,10,10a-tetrahydro-6aH-benzo[c]chromen-1-yl] 2,2-dimethyl-3-[(4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraene-5-carbonyl)amino]propanoate?
The canonical SMILES for [(6aR,10aR)-6,6-dimethyl-3-(2-methyloctan-2-yl)-9-oxo-7,8,10,10a-tetrahydro-6aH-benzo[c]chromen-1-yl] 2,2-dimethyl-3-[(4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraene-5-carbonyl)amino]propanoate is CCCCCCC(C)(C)c1cc(OC(=O)C(C)(C)CNC(=O)c2cc3cc4c5c(c3oc2=O)CCCN5CCC4)c2c(c1)OC(C)(C)[C@@H]1CCC(=O)C[C@@H]21.
What is the InChIKey of [(6aR,10aR)-6,6-dimethyl-3-(2-methyloctan-2-yl)-9-oxo-7,8,10,10a-tetrahydro-6aH-benzo[c]chromen-1-yl] 2,2-dimethyl-3-[(4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraene-5-carbonyl)amino]propanoate?
The InChIKey is RBWJIMGTANPAKY-ZFEZZJPFSA-N. The full InChI is InChI=1S/C45H58N2O7/c1-8-9-10-11-18-43(2,3)29-23-35(37-32-25-30(48)16-17-34(32)45(6,7)54-36(37)24-29)52-42(51)44(4,5)26-46-40(49)33-22-28-21-27-14-12-19-47-20-13-15-31(38(27)47)39(28)53-41(33)50/h21-24,32,34H,8-20,25-26H2,1-7H3,(H,46,49)/t32-,34-/m1/s1.
What are the key properties of [(6aR,10aR)-6,6-dimethyl-3-(2-methyloctan-2-yl)-9-oxo-7,8,10,10a-tetrahydro-6aH-benzo[c]chromen-1-yl] 2,2-dimethyl-3-[(4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraene-5-carbonyl)amino]propanoate?
[(6aR,10aR)-6,6-dimethyl-3-(2-methyloctan-2-yl)-9-oxo-7,8,10,10a-tetrahydro-6aH-benzo[c]chromen-1-yl] 2,2-dimethyl-3-[(4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraene-5-carbonyl)amino]propanoate has a molecular weight of 738.97 g/mol, XLogP of 8.73, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(6aR,10aR)-6,6-dimethyl-3-(2-methyloctan-2-yl)-9-oxo-7,8,10,10a-tetrahydro-6aH-benzo[c]chromen-1-yl] 2,2-dimethyl-3-[(4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraene-5-carbonyl)amino]propanoate is sourced from PubChem (CID 160860012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).