(4R,5R,8R)-9-formyl-2-[[(2R,3S,4S,5R,6R)-4-[(2Z,4E)-hexa-2,4-dienoyl]oxy-3-hydroxy-5-methoxy-6-methyloxan-2-yl]oxymethyl]-5-methyl-13-propan-2-yltetracyclo[7.4.0.02,11.04,8]tridec-12-ene-1-carboxylic acid

C33H46O9 — CID 6477651

IUPAC(4R,5R,8R)-9-formyl-2-[[(2R,3S,4S,5R,6R)-4-[(2Z,4E)-hexa-2,4-dienoyl]oxy-3-hydroxy-5-methoxy-6-methyloxan-2-yl]oxymethyl]-5-methyl-13-propan-2-yltetracyclo[7.4.0.02,11.04,8]tridec-12-ene-1-carboxylic acid
SMILESC/C=C/C=C\C(=O)O[C@H]1[C@H](O)[C@H](OCC23C[C@@H]4[C@H](C)CC[C@H]4C4(C=O)CC2C=C(C(C)C)C34C(=O)O)O[C@H](C)[C@H]1OC
InChIInChI=1S/C33H46O9/c1-7-8-9-10-25(35)42-28-26(36)29(41-20(5)27(28)39-6)40-17-32-15-22-19(4)11-12-23(22)31(16-34)14-21(32)13-24(18(2)3)33(31,32)30(37)38/h7-10,13,16,18-23,26-29,36H,11-12,14-15,17H2,1-6H3,(H,37,38)/b8-7+,10-9-/t19-,20-,21?,22-,23-,26+,27-,28+,29-,31?,32?,33?/m1/s1
InChIKeyBRDAGCMKJWBIKZ-OSRFYGLNSA-N
MW586.72 g/mol
LogP4.09
Rot. Bonds10

About (4R,5R,8R)-9-formyl-2-[[(2R,3S,4S,5R,6R)-4-[(2Z,4E)-hexa-2,4-dienoyl]oxy-3-hydroxy-5-methoxy-6-methyloxan-2-yl]oxymethyl]-5-methyl-13-propan-2-yltetracyclo[7.4.0.02,11.04,8]tridec-12-ene-1-carboxylic acid

(4R,5R,8R)-9-formyl-2-[[(2R,3S,4S,5R,6R)-4-[(2Z,4E)-hexa-2,4-dienoyl]oxy-3-hydroxy-5-methoxy-6-methyloxan-2-yl]oxymethyl]-5-methyl-13-propan-2-yltetracyclo[7.4.0.02,11.04,8]tridec-12-ene-1-carboxylic acid (PubChem CID 6477651) has the molecular formula C33H46O9 and a molecular weight of 586.72 g/mol. Its IUPAC name is (4R,5R,8R)-9-formyl-2-[[(2R,3S,4S,5R,6R)-4-[(2Z,4E)-hexa-2,4-dienoyl]oxy-3-hydroxy-5-methoxy-6-methyloxan-2-yl]oxymethyl]-5-methyl-13-propan-2-yltetracyclo[7.4.0.02,11.04,8]tridec-12-ene-1-carboxylic acid.

Molecular Properties

Compound Name(4R,5R,8R)-9-formyl-2-[[(2R,3S,4S,5R,6R)-4-[(2Z,4E)-hexa-2,4-dienoyl]oxy-3-hydroxy-5-methoxy-6-methyloxan-2-yl]oxymethyl]-5-methyl-13-propan-2-yltetracyclo[7.4.0.02,11.04,8]tridec-12-ene-1-carboxylic acid
PubChem CID6477651
Molecular FormulaC33H46O9
Molecular Weight586.72 g/mol
Exact Mass586.31
IUPAC Name(4R,5R,8R)-9-formyl-2-[[(2R,3S,4S,5R,6R)-4-[(2Z,4E)-hexa-2,4-dienoyl]oxy-3-hydroxy-5-methoxy-6-methyloxan-2-yl]oxymethyl]-5-methyl-13-propan-2-yltetracyclo[7.4.0.02,11.04,8]tridec-12-ene-1-carboxylic acid
SMILESC/C=C/C=C\C(=O)O[C@H]1[C@H](O)[C@H](OCC23C[C@@H]4[C@H](C)CC[C@H]4C4(C=O)CC2C=C(C(C)C)C34C(=O)O)O[C@H](C)[C@H]1OC
InChIInChI=1S/C33H46O9/c1-7-8-9-10-25(35)42-28-26(36)29(41-20(5)27(28)39-6)40-17-32-15-22-19(4)11-12-23(22)31(16-34)14-21(32)13-24(18(2)3)33(31,32)30(37)38/h7-10,13,16,18-23,26-29,36H,11-12,14-15,17H2,1-6H3,(H,37,38)/b8-7+,10-9-/t19-,20-,21?,22-,23-,26+,27-,28+,29-,31?,32?,33?/m1/s1
InChIKeyBRDAGCMKJWBIKZ-OSRFYGLNSA-N
XLogP4.09
TPSA128.59 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500586.72
LogP ≤ 54.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze (4R,5R,8R)-9-formyl-2-[[(2R,3S,4S,5R,6R)-4-[(2Z,4E)-hexa-2,4-dienoyl]oxy-3-hydroxy-5-methoxy-6-methyloxan-2-yl]oxymethyl]-5-methyl-13-propan-2-yltetracyclo[7.4.0.02,11.04,8]tridec-12-ene-1-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4R,5R,8R)-9-formyl-2-[[(2R,3S,4S,5R,6R)-4-[(2Z,4E)-hexa-2,4-dienoyl]oxy-3-hydroxy-5-methoxy-6-methyloxan-2-yl]oxymethyl]-5-methyl-13-propan-2-yltetracyclo[7.4.0.02,11.04,8]tridec-12-ene-1-carboxylic acid?
The IUPAC name of (4R,5R,8R)-9-formyl-2-[[(2R,3S,4S,5R,6R)-4-[(2Z,4E)-hexa-2,4-dienoyl]oxy-3-hydroxy-5-methoxy-6-methyloxan-2-yl]oxymethyl]-5-methyl-13-propan-2-yltetracyclo[7.4.0.02,11.04,8]tridec-12-ene-1-carboxylic acid (CID 6477651) is (4R,5R,8R)-9-formyl-2-[[(2R,3S,4S,5R,6R)-4-[(2Z,4E)-hexa-2,4-dienoyl]oxy-3-hydroxy-5-methoxy-6-methyloxan-2-yl]oxymethyl]-5-methyl-13-propan-2-yltetracyclo[7.4.0.02,11.04,8]tridec-12-ene-1-carboxylic acid.
What is the SMILES notation for (4R,5R,8R)-9-formyl-2-[[(2R,3S,4S,5R,6R)-4-[(2Z,4E)-hexa-2,4-dienoyl]oxy-3-hydroxy-5-methoxy-6-methyloxan-2-yl]oxymethyl]-5-methyl-13-propan-2-yltetracyclo[7.4.0.02,11.04,8]tridec-12-ene-1-carboxylic acid?
The canonical SMILES for (4R,5R,8R)-9-formyl-2-[[(2R,3S,4S,5R,6R)-4-[(2Z,4E)-hexa-2,4-dienoyl]oxy-3-hydroxy-5-methoxy-6-methyloxan-2-yl]oxymethyl]-5-methyl-13-propan-2-yltetracyclo[7.4.0.02,11.04,8]tridec-12-ene-1-carboxylic acid is C/C=C/C=C\C(=O)O[C@H]1[C@H](O)[C@H](OCC23C[C@@H]4[C@H](C)CC[C@H]4C4(C=O)CC2C=C(C(C)C)C34C(=O)O)O[C@H](C)[C@H]1OC.
What is the InChIKey of (4R,5R,8R)-9-formyl-2-[[(2R,3S,4S,5R,6R)-4-[(2Z,4E)-hexa-2,4-dienoyl]oxy-3-hydroxy-5-methoxy-6-methyloxan-2-yl]oxymethyl]-5-methyl-13-propan-2-yltetracyclo[7.4.0.02,11.04,8]tridec-12-ene-1-carboxylic acid?
The InChIKey is BRDAGCMKJWBIKZ-OSRFYGLNSA-N. The full InChI is InChI=1S/C33H46O9/c1-7-8-9-10-25(35)42-28-26(36)29(41-20(5)27(28)39-6)40-17-32-15-22-19(4)11-12-23(22)31(16-34)14-21(32)13-24(18(2)3)33(31,32)30(37)38/h7-10,13,16,18-23,26-29,36H,11-12,14-15,17H2,1-6H3,(H,37,38)/b8-7+,10-9-/t19-,20-,21?,22-,23-,26+,27-,28+,29-,31?,32?,33?/m1/s1.
What are the key properties of (4R,5R,8R)-9-formyl-2-[[(2R,3S,4S,5R,6R)-4-[(2Z,4E)-hexa-2,4-dienoyl]oxy-3-hydroxy-5-methoxy-6-methyloxan-2-yl]oxymethyl]-5-methyl-13-propan-2-yltetracyclo[7.4.0.02,11.04,8]tridec-12-ene-1-carboxylic acid?
(4R,5R,8R)-9-formyl-2-[[(2R,3S,4S,5R,6R)-4-[(2Z,4E)-hexa-2,4-dienoyl]oxy-3-hydroxy-5-methoxy-6-methyloxan-2-yl]oxymethyl]-5-methyl-13-propan-2-yltetracyclo[7.4.0.02,11.04,8]tridec-12-ene-1-carboxylic acid has a molecular weight of 586.72 g/mol, XLogP of 4.09, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5R,8R)-9-formyl-2-[[(2R,3S,4S,5R,6R)-4-[(2Z,4E)-hexa-2,4-dienoyl]oxy-3-hydroxy-5-methoxy-6-methyloxan-2-yl]oxymethyl]-5-methyl-13-propan-2-yltetracyclo[7.4.0.02,11.04,8]tridec-12-ene-1-carboxylic acid is sourced from PubChem (CID 6477651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).