(1S,2R,4R,5R,7R,9R,11S)-6,9,10,14-tetrahydroxy-21-methoxy-2,4-dimethyl-8,12-dioxo-5-propan-2-yl-24-oxahexacyclo[11.11.1.02,11.04,9.017,25.018,23]pentacosa-13,15,17(25),18(23),19,21-hexaene-7-carboxamide

C31H35NO9 — CID 91602707

About (1S,2R,4R,5R,7R,9R,11S)-6,9,10,14-tetrahydroxy-21-methoxy-2,4-dimethyl-8,12-dioxo-5-propan-2-yl-24-oxahexacyclo[11.11.1.02,11.04,9.017,25.018,23]pentacosa-13,15,17(25),18(23),19,21-hexaene-7-carboxamide

(1S,2R,4R,5R,7R,9R,11S)-6,9,10,14-tetrahydroxy-21-methoxy-2,4-dimethyl-8,12-dioxo-5-propan-2-yl-24-oxahexacyclo[11.11.1.02,11.04,9.017,25.018,23]pentacosa-13,15,17(25),18(23),19,21-hexaene-7-carboxamide (PubChem CID 91602707) has the molecular formula C31H35NO9 and a molecular weight of 565.62 g/mol. Its IUPAC name is (1S,2R,4R,5R,7R,9R,11S)-6,9,10,14-tetrahydroxy-21-methoxy-2,4-dimethyl-8,12-dioxo-5-propan-2-yl-24-oxahexacyclo[11.11.1.02,11.04,9.017,25.018,23]pentacosa-13,15,17(25),18(23),19,21-hexaene-7-carboxamide.

Molecular Properties

• Compound Name: (1S,2R,4R,5R,7R,9R,11S)-6,9,10,14-tetrahydroxy-21-methoxy-2,4-dimethyl-8,12-dioxo-5-propan-2-yl-24-oxahexacyclo[11.11.1.02,11.04,9.017,25.018,23]pentacosa-13,15,17(25),18(23),19,21-hexaene-7-carboxamide
• PubChem CID: 91602707
• Molecular Formula: C31H35NO9
• Molecular Weight: 565.62 g/mol
• Exact Mass: 565.23
• IUPAC Name: (1S,2R,4R,5R,7R,9R,11S)-6,9,10,14-tetrahydroxy-21-methoxy-2,4-dimethyl-8,12-dioxo-5-propan-2-yl-24-oxahexacyclo[11.11.1.02,11.04,9.017,25.018,23]pentacosa-13,15,17(25),18(23),19,21-hexaene-7-carboxamide
• SMILES: COc1ccc2c(c1)O[C@@H]1c3c-2ccc(O)c3C(=O)[C@@H]2C(O)[C@@]3(O)C(=O)[C@H](C(N)=O)C(O)[C@H](C(C)C)[C@@]3(C)C[C@@]12C
• InChI: InChI=1S/C31H35NO9/c1-12(2)21-24(35)20(28(32)38)25(36)31(39)26(37)22-23(34)19-16(33)9-8-15-14-7-6-13(40-5)10-17(14)41-27(18(15)19)29(22,3)11-30(21,31)4/h6-10,12,20-22,24,26-27,33,35,37,39H,11H2,1-5H3,(H2,32,38)/t20-,21+,22-,24?,26?,27-,29-,30-,31+/m1/s1
• InChIKey: OAFYEWWPZTYKAK-CGRVCLEBSA-N
• XLogP: 2.14
• TPSA: 176.61 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 3
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	565.62
LogP ≤ 5	2.14
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1S,2R,4R,5R,7R,9R,11S)-6,9,10,14-tetrahydroxy-21-methoxy-2,4-dimethyl-8,12-dioxo-5-propan-2-yl-24-oxahexacyclo[11.11.1.02,11.04,9.017,25.018,23]pentacosa-13,15,17(25),18(23),19,21-hexaene-7-carboxamide?

The IUPAC name of (1S,2R,4R,5R,7R,9R,11S)-6,9,10,14-tetrahydroxy-21-methoxy-2,4-dimethyl-8,12-dioxo-5-propan-2-yl-24-oxahexacyclo[11.11.1.02,11.04,9.017,25.018,23]pentacosa-13,15,17(25),18(23),19,21-hexaene-7-carboxamide (CID 91602707) is (1S,2R,4R,5R,7R,9R,11S)-6,9,10,14-tetrahydroxy-21-methoxy-2,4-dimethyl-8,12-dioxo-5-propan-2-yl-24-oxahexacyclo[11.11.1.02,11.04,9.017,25.018,23]pentacosa-13,15,17(25),18(23),19,21-hexaene-7-carboxamide.

What is the SMILES notation for (1S,2R,4R,5R,7R,9R,11S)-6,9,10,14-tetrahydroxy-21-methoxy-2,4-dimethyl-8,12-dioxo-5-propan-2-yl-24-oxahexacyclo[11.11.1.02,11.04,9.017,25.018,23]pentacosa-13,15,17(25),18(23),19,21-hexaene-7-carboxamide?

The canonical SMILES for (1S,2R,4R,5R,7R,9R,11S)-6,9,10,14-tetrahydroxy-21-methoxy-2,4-dimethyl-8,12-dioxo-5-propan-2-yl-24-oxahexacyclo[11.11.1.02,11.04,9.017,25.018,23]pentacosa-13,15,17(25),18(23),19,21-hexaene-7-carboxamide is COc1ccc2c(c1)O[C@@H]1c3c-2ccc(O)c3C(=O)[C@@H]2C(O)[C@@]3(O)C(=O)[C@H](C(N)=O)C(O)[C@H](C(C)C)[C@@]3(C)C[C@@]12C.

What is the InChIKey of (1S,2R,4R,5R,7R,9R,11S)-6,9,10,14-tetrahydroxy-21-methoxy-2,4-dimethyl-8,12-dioxo-5-propan-2-yl-24-oxahexacyclo[11.11.1.02,11.04,9.017,25.018,23]pentacosa-13,15,17(25),18(23),19,21-hexaene-7-carboxamide?

The InChIKey is OAFYEWWPZTYKAK-CGRVCLEBSA-N. The full InChI is InChI=1S/C31H35NO9/c1-12(2)21-24(35)20(28(32)38)25(36)31(39)26(37)22-23(34)19-16(33)9-8-15-14-7-6-13(40-5)10-17(14)41-27(18(15)19)29(22,3)11-30(21,31)4/h6-10,12,20-22,24,26-27,33,35,37,39H,11H2,1-5H3,(H2,32,38)/t20-,21+,22-,24?,26?,27-,29-,30-,31+/m1/s1.

What are the key properties of (1S,2R,4R,5R,7R,9R,11S)-6,9,10,14-tetrahydroxy-21-methoxy-2,4-dimethyl-8,12-dioxo-5-propan-2-yl-24-oxahexacyclo[11.11.1.02,11.04,9.017,25.018,23]pentacosa-13,15,17(25),18(23),19,21-hexaene-7-carboxamide?

(1S,2R,4R,5R,7R,9R,11S)-6,9,10,14-tetrahydroxy-21-methoxy-2,4-dimethyl-8,12-dioxo-5-propan-2-yl-24-oxahexacyclo[11.11.1.02,11.04,9.017,25.018,23]pentacosa-13,15,17(25),18(23),19,21-hexaene-7-carboxamide has a molecular weight of 565.62 g/mol, XLogP of 2.14, 3 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,2R,4R,5R,7R,9R,11S)-6,9,10,14-tetrahydroxy-21-methoxy-2,4-dimethyl-8,12-dioxo-5-propan-2-yl-24-oxahexacyclo[11.11.1.02,11.04,9.017,25.018,23]pentacosa-13,15,17(25),18(23),19,21-hexaene-7-carboxamide is sourced from PubChem (CID 91602707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).