[(6aS,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-5-[(4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraene-5-carbonyl)amino]pentanoate

C47H62N2O7 — CID 175933715

IUPAC[(6aS,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-5-[(4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraene-5-carbonyl)amino]pentanoate
SMILESCCCCCCC(C)(C)c1cc(OC(=O)C(C)(C)CCCNC(=O)c2cc3cc4c5c(c3oc2=O)CCCN5CCC4)c2c(c1)OC(C)(C)[C@H]1CCC(=O)C[C@@H]21
InChIInChI=1S/C47H62N2O7/c1-8-9-10-11-19-45(2,3)31-26-37(39-34-28-32(50)17-18-36(34)47(6,7)56-38(39)27-31)54-44(53)46(4,5)20-14-21-48-42(51)35-25-30-24-29-15-12-22-49-23-13-16-33(40(29)49)41(30)55-43(35)52/h24-27,34,36H,8-23,28H2,1-7H3,(H,48,51)/t34-,36+/m1/s1
InChIKeyULZMFCLKKATODN-VHFKIGOXSA-N
MW767.02 g/mol
LogP9.51
Rot. Bonds13

About [(6aS,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-5-[(4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraene-5-carbonyl)amino]pentanoate

[(6aS,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-5-[(4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraene-5-carbonyl)amino]pentanoate (PubChem CID 175933715) has the molecular formula C47H62N2O7 and a molecular weight of 767.02 g/mol. Its IUPAC name is [(6aS,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-5-[(4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraene-5-carbonyl)amino]pentanoate.

Molecular Properties

Compound Name[(6aS,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-5-[(4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraene-5-carbonyl)amino]pentanoate
PubChem CID175933715
Molecular FormulaC47H62N2O7
Molecular Weight767.02 g/mol
Exact Mass766.46
IUPAC Name[(6aS,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-5-[(4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraene-5-carbonyl)amino]pentanoate
SMILESCCCCCCC(C)(C)c1cc(OC(=O)C(C)(C)CCCNC(=O)c2cc3cc4c5c(c3oc2=O)CCCN5CCC4)c2c(c1)OC(C)(C)[C@H]1CCC(=O)C[C@@H]21
InChIInChI=1S/C47H62N2O7/c1-8-9-10-11-19-45(2,3)31-26-37(39-34-28-32(50)17-18-36(34)47(6,7)56-38(39)27-31)54-44(53)46(4,5)20-14-21-48-42(51)35-25-30-24-29-15-12-22-49-23-13-16-33(40(29)49)41(30)55-43(35)52/h24-27,34,36H,8-23,28H2,1-7H3,(H,48,51)/t34-,36+/m1/s1
InChIKeyULZMFCLKKATODN-VHFKIGOXSA-N
XLogP9.51
TPSA115.15 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500767.02
LogP ≤ 59.51
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 [(6aS,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-5-[(4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraene-5-carbonyl)amino]pentanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(6aS,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-5-[(4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraene-5-carbonyl)amino]pentanoate?
The IUPAC name of [(6aS,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-5-[(4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraene-5-carbonyl)amino]pentanoate (CID 175933715) is [(6aS,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-5-[(4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraene-5-carbonyl)amino]pentanoate.
What is the SMILES notation for [(6aS,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-5-[(4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraene-5-carbonyl)amino]pentanoate?
The canonical SMILES for [(6aS,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-5-[(4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraene-5-carbonyl)amino]pentanoate is CCCCCCC(C)(C)c1cc(OC(=O)C(C)(C)CCCNC(=O)c2cc3cc4c5c(c3oc2=O)CCCN5CCC4)c2c(c1)OC(C)(C)[C@H]1CCC(=O)C[C@@H]21.
What is the InChIKey of [(6aS,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-5-[(4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraene-5-carbonyl)amino]pentanoate?
The InChIKey is ULZMFCLKKATODN-VHFKIGOXSA-N. The full InChI is InChI=1S/C47H62N2O7/c1-8-9-10-11-19-45(2,3)31-26-37(39-34-28-32(50)17-18-36(34)47(6,7)56-38(39)27-31)54-44(53)46(4,5)20-14-21-48-42(51)35-25-30-24-29-15-12-22-49-23-13-16-33(40(29)49)41(30)55-43(35)52/h24-27,34,36H,8-23,28H2,1-7H3,(H,48,51)/t34-,36+/m1/s1.
What are the key properties of [(6aS,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-5-[(4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraene-5-carbonyl)amino]pentanoate?
[(6aS,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-5-[(4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraene-5-carbonyl)amino]pentanoate has a molecular weight of 767.02 g/mol, XLogP of 9.51, 13 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(6aS,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-5-[(4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraene-5-carbonyl)amino]pentanoate is sourced from PubChem (CID 175933715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).