(3R,5S,8S)-8-cyclohexyl-18-methoxy-13,13-dimethyl-7,10,22-trioxo-2,11-dioxa-6,9,21-triazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),17(25),18,20(24)-tetraene-5-carboxylic acid

C31H41N3O8 — CID 59279931

IUPAC(3R,5S,8S)-8-cyclohexyl-18-methoxy-13,13-dimethyl-7,10,22-trioxo-2,11-dioxa-6,9,21-triazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),17(25),18,20(24)-tetraene-5-carboxylic acid
SMILESCOc1cc2[nH]c(=O)cc3c2cc1CCCC(C)(C)COC(=O)N[C@@H](C1CCCCC1)C(=O)N1C[C@@H](C[C@H]1C(=O)O)O3
InChIInChI=1S/C31H41N3O8/c1-31(2)11-7-10-19-12-21-22(14-24(19)40-3)32-26(35)15-25(21)42-20-13-23(29(37)38)34(16-20)28(36)27(33-30(39)41-17-31)18-8-5-4-6-9-18/h12,14-15,18,20,23,27H,4-11,13,16-17H2,1-3H3,(H,32,35)(H,33,39)(H,37,38)/t20-,23+,27+/m1/s1
InChIKeyDQGFJTNUJNTQGN-CGHRXAFASA-N
MW583.68 g/mol
LogP4.01
Rot. Bonds3

About (3R,5S,8S)-8-cyclohexyl-18-methoxy-13,13-dimethyl-7,10,22-trioxo-2,11-dioxa-6,9,21-triazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),17(25),18,20(24)-tetraene-5-carboxylic acid

(3R,5S,8S)-8-cyclohexyl-18-methoxy-13,13-dimethyl-7,10,22-trioxo-2,11-dioxa-6,9,21-triazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),17(25),18,20(24)-tetraene-5-carboxylic acid (PubChem CID 59279931) has the molecular formula C31H41N3O8 and a molecular weight of 583.68 g/mol. Its IUPAC name is (3R,5S,8S)-8-cyclohexyl-18-methoxy-13,13-dimethyl-7,10,22-trioxo-2,11-dioxa-6,9,21-triazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),17(25),18,20(24)-tetraene-5-carboxylic acid.

Molecular Properties

Compound Name(3R,5S,8S)-8-cyclohexyl-18-methoxy-13,13-dimethyl-7,10,22-trioxo-2,11-dioxa-6,9,21-triazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),17(25),18,20(24)-tetraene-5-carboxylic acid
PubChem CID59279931
Molecular FormulaC31H41N3O8
Molecular Weight583.68 g/mol
Exact Mass583.29
IUPAC Name(3R,5S,8S)-8-cyclohexyl-18-methoxy-13,13-dimethyl-7,10,22-trioxo-2,11-dioxa-6,9,21-triazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),17(25),18,20(24)-tetraene-5-carboxylic acid
SMILESCOc1cc2[nH]c(=O)cc3c2cc1CCCC(C)(C)COC(=O)N[C@@H](C1CCCCC1)C(=O)N1C[C@@H](C[C@H]1C(=O)O)O3
InChIInChI=1S/C31H41N3O8/c1-31(2)11-7-10-19-12-21-22(14-24(19)40-3)32-26(35)15-25(21)42-20-13-23(29(37)38)34(16-20)28(36)27(33-30(39)41-17-31)18-8-5-4-6-9-18/h12,14-15,18,20,23,27H,4-11,13,16-17H2,1-3H3,(H,32,35)(H,33,39)(H,37,38)/t20-,23+,27+/m1/s1
InChIKeyDQGFJTNUJNTQGN-CGHRXAFASA-N
XLogP4.01
TPSA147.26 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500583.68
LogP ≤ 54.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze (3R,5S,8S)-8-cyclohexyl-18-methoxy-13,13-dimethyl-7,10,22-trioxo-2,11-dioxa-6,9,21-triazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),17(25),18,20(24)-tetraene-5-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R,5S,8S)-8-cyclohexyl-18-methoxy-13,13-dimethyl-7,10,22-trioxo-2,11-dioxa-6,9,21-triazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),17(25),18,20(24)-tetraene-5-carboxylic acid?
The IUPAC name of (3R,5S,8S)-8-cyclohexyl-18-methoxy-13,13-dimethyl-7,10,22-trioxo-2,11-dioxa-6,9,21-triazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),17(25),18,20(24)-tetraene-5-carboxylic acid (CID 59279931) is (3R,5S,8S)-8-cyclohexyl-18-methoxy-13,13-dimethyl-7,10,22-trioxo-2,11-dioxa-6,9,21-triazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),17(25),18,20(24)-tetraene-5-carboxylic acid.
What is the SMILES notation for (3R,5S,8S)-8-cyclohexyl-18-methoxy-13,13-dimethyl-7,10,22-trioxo-2,11-dioxa-6,9,21-triazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),17(25),18,20(24)-tetraene-5-carboxylic acid?
The canonical SMILES for (3R,5S,8S)-8-cyclohexyl-18-methoxy-13,13-dimethyl-7,10,22-trioxo-2,11-dioxa-6,9,21-triazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),17(25),18,20(24)-tetraene-5-carboxylic acid is COc1cc2[nH]c(=O)cc3c2cc1CCCC(C)(C)COC(=O)N[C@@H](C1CCCCC1)C(=O)N1C[C@@H](C[C@H]1C(=O)O)O3.
What is the InChIKey of (3R,5S,8S)-8-cyclohexyl-18-methoxy-13,13-dimethyl-7,10,22-trioxo-2,11-dioxa-6,9,21-triazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),17(25),18,20(24)-tetraene-5-carboxylic acid?
The InChIKey is DQGFJTNUJNTQGN-CGHRXAFASA-N. The full InChI is InChI=1S/C31H41N3O8/c1-31(2)11-7-10-19-12-21-22(14-24(19)40-3)32-26(35)15-25(21)42-20-13-23(29(37)38)34(16-20)28(36)27(33-30(39)41-17-31)18-8-5-4-6-9-18/h12,14-15,18,20,23,27H,4-11,13,16-17H2,1-3H3,(H,32,35)(H,33,39)(H,37,38)/t20-,23+,27+/m1/s1.
What are the key properties of (3R,5S,8S)-8-cyclohexyl-18-methoxy-13,13-dimethyl-7,10,22-trioxo-2,11-dioxa-6,9,21-triazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),17(25),18,20(24)-tetraene-5-carboxylic acid?
(3R,5S,8S)-8-cyclohexyl-18-methoxy-13,13-dimethyl-7,10,22-trioxo-2,11-dioxa-6,9,21-triazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),17(25),18,20(24)-tetraene-5-carboxylic acid has a molecular weight of 583.68 g/mol, XLogP of 4.01, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5S,8S)-8-cyclohexyl-18-methoxy-13,13-dimethyl-7,10,22-trioxo-2,11-dioxa-6,9,21-triazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),17(25),18,20(24)-tetraene-5-carboxylic acid is sourced from PubChem (CID 59279931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).