(9-hexa-3,5-dien-2-yl-11-hydroxy-2,10,14,16,18,23,23-heptamethyl-7-oxo-8,22,24-trioxabicyclo[19.3.1]pentacosa-3,5,19-trien-17-yl) 2-methylbut-3-ynoate

C40H60O7 — CID 123471558

IUPAC(9-hexa-3,5-dien-2-yl-11-hydroxy-2,10,14,16,18,23,23-heptamethyl-7-oxo-8,22,24-trioxabicyclo[19.3.1]pentacosa-3,5,19-trien-17-yl) 2-methylbut-3-ynoate
SMILESC#CC(C)C(=O)OC1C(C)C=CC2CC(OC(C)(C)O2)C(C)C=CC=CC(=O)OC(C(C)C=CC=C)C(C)C(O)CCC(C)CC1C
InChIInChI=1S/C40H60O7/c1-12-14-17-29(6)38-32(9)34(41)23-20-26(3)24-31(8)37(45-39(43)27(4)13-2)30(7)21-22-33-25-35(47-40(10,11)46-33)28(5)18-15-16-19-36(42)44-38/h2,12,14-19,21-22,26-35,37-38,41H,1,20,23-25H2,3-11H3
InChIKeyVJGDCVBKVYATHA-UHFFFAOYSA-N
MW652.91 g/mol
LogP7.76
Rot. Bonds5

About (9-hexa-3,5-dien-2-yl-11-hydroxy-2,10,14,16,18,23,23-heptamethyl-7-oxo-8,22,24-trioxabicyclo[19.3.1]pentacosa-3,5,19-trien-17-yl) 2-methylbut-3-ynoate

(9-hexa-3,5-dien-2-yl-11-hydroxy-2,10,14,16,18,23,23-heptamethyl-7-oxo-8,22,24-trioxabicyclo[19.3.1]pentacosa-3,5,19-trien-17-yl) 2-methylbut-3-ynoate (PubChem CID 123471558) has the molecular formula C40H60O7 and a molecular weight of 652.91 g/mol. Its IUPAC name is (9-hexa-3,5-dien-2-yl-11-hydroxy-2,10,14,16,18,23,23-heptamethyl-7-oxo-8,22,24-trioxabicyclo[19.3.1]pentacosa-3,5,19-trien-17-yl) 2-methylbut-3-ynoate.

Molecular Properties

Compound Name(9-hexa-3,5-dien-2-yl-11-hydroxy-2,10,14,16,18,23,23-heptamethyl-7-oxo-8,22,24-trioxabicyclo[19.3.1]pentacosa-3,5,19-trien-17-yl) 2-methylbut-3-ynoate
PubChem CID123471558
Molecular FormulaC40H60O7
Molecular Weight652.91 g/mol
Exact Mass652.43
IUPAC Name(9-hexa-3,5-dien-2-yl-11-hydroxy-2,10,14,16,18,23,23-heptamethyl-7-oxo-8,22,24-trioxabicyclo[19.3.1]pentacosa-3,5,19-trien-17-yl) 2-methylbut-3-ynoate
SMILESC#CC(C)C(=O)OC1C(C)C=CC2CC(OC(C)(C)O2)C(C)C=CC=CC(=O)OC(C(C)C=CC=C)C(C)C(O)CCC(C)CC1C
InChIInChI=1S/C40H60O7/c1-12-14-17-29(6)38-32(9)34(41)23-20-26(3)24-31(8)37(45-39(43)27(4)13-2)30(7)21-22-33-25-35(47-40(10,11)46-33)28(5)18-15-16-19-36(42)44-38/h2,12,14-19,21-22,26-35,37-38,41H,1,20,23-25H2,3-11H3
InChIKeyVJGDCVBKVYATHA-UHFFFAOYSA-N
XLogP7.76
TPSA91.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500652.91
LogP ≤ 57.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

Dictyostatin
CID 11353099
16-Desmethyldictyostatin
CID 11295339
(3Z,5E,8R,10S,11Z,13S,14R,15S,17S,20R,21S,22S)-22-[(2S,3Z)-hexa-3,5-dien-2-yl]-8,10,14,20-tetrahydroxy-13,15,17,21-tetramethyl-1-oxacyclodocosa-3,5,11-trien-2-one
CID 44593440
Fiscpropionate A
CID 155566174
(3Z,5E,7R,8S,10S,11Z,13S,14R,15S,17R,20R,21S,22S)-22-[(2S,3Z)-hexa-3,5-dien-2-yl]-8,10,14,20-tetrahydroxy-7,13,15,17,21-pentamethyl-1-oxacyclodocosa-3,5,11-trien-2-one
CID 16732547
(3Z,5E,7R,8S,10S,11Z,13S,14R,15S,17S,20R,21S,22S)-22-[(2S,3Z)-hexa-3,5-dien-2-yl]-8,14,20-trihydroxy-10-methoxy-7,13,15,17,21-pentamethyl-1-oxacyclodocosa-3,5,11-trien-2-one
CID 16739315
10,11-Dihydrodictyostatin
CID 24854647
(3Z,5E,7R,8S,10R,11Z,13S,14R,15S,20R,21S,22S)-22-[(2S,3Z)-hexa-3,5-dien-2-yl]-8,10,14,20-tetrahydroxy-7,13,15,21-tetramethyl-1-oxacyclodocosa-3,5,11-trien-2-one
CID 44431124
(3Z,5E,7R,8S,10R,11Z,13S,14R,15S,17S,20R,21S,22S)-22-[(2S,3Z)-hexa-3,5-dien-2-yl]-8,10,14,20-tetrahydroxy-7,13,15,17,21-pentamethyl-1-oxacyclodocosa-3,5,11-trien-2-one
CID 44431125
Fiscpropionate B
CID 155516720
(3E,5E,7E,9E,11E,17E)-19,21,23,25,27,29,31,33,35-nonahydroxy-15-isopropyl-12,16-dimethyl-14,37-dioxabicyclo[31.3.1]heptatriaconta-3,5,7,9,11,17-hexaen-13-one
CID 9853434
(3Z,5E,7R,8S,10S,11Z,13S,14R,15S,17R,20R)-8,10,14-trihydroxy-20-[(2R,3S,4S,5Z)-3-hydroxy-4-methylocta-5,7-dien-2-yl]-7,13,15,17-tetramethyl-1-oxacycloicosa-3,5,11-trien-2-one
CID 16732548

Frequently Asked Questions

What is the IUPAC name of (9-hexa-3,5-dien-2-yl-11-hydroxy-2,10,14,16,18,23,23-heptamethyl-7-oxo-8,22,24-trioxabicyclo[19.3.1]pentacosa-3,5,19-trien-17-yl) 2-methylbut-3-ynoate?
The IUPAC name of (9-hexa-3,5-dien-2-yl-11-hydroxy-2,10,14,16,18,23,23-heptamethyl-7-oxo-8,22,24-trioxabicyclo[19.3.1]pentacosa-3,5,19-trien-17-yl) 2-methylbut-3-ynoate (CID 123471558) is (9-hexa-3,5-dien-2-yl-11-hydroxy-2,10,14,16,18,23,23-heptamethyl-7-oxo-8,22,24-trioxabicyclo[19.3.1]pentacosa-3,5,19-trien-17-yl) 2-methylbut-3-ynoate.
What is the SMILES notation for (9-hexa-3,5-dien-2-yl-11-hydroxy-2,10,14,16,18,23,23-heptamethyl-7-oxo-8,22,24-trioxabicyclo[19.3.1]pentacosa-3,5,19-trien-17-yl) 2-methylbut-3-ynoate?
The canonical SMILES for (9-hexa-3,5-dien-2-yl-11-hydroxy-2,10,14,16,18,23,23-heptamethyl-7-oxo-8,22,24-trioxabicyclo[19.3.1]pentacosa-3,5,19-trien-17-yl) 2-methylbut-3-ynoate is C#CC(C)C(=O)OC1C(C)C=CC2CC(OC(C)(C)O2)C(C)C=CC=CC(=O)OC(C(C)C=CC=C)C(C)C(O)CCC(C)CC1C.
What is the InChIKey of (9-hexa-3,5-dien-2-yl-11-hydroxy-2,10,14,16,18,23,23-heptamethyl-7-oxo-8,22,24-trioxabicyclo[19.3.1]pentacosa-3,5,19-trien-17-yl) 2-methylbut-3-ynoate?
The InChIKey is VJGDCVBKVYATHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H60O7/c1-12-14-17-29(6)38-32(9)34(41)23-20-26(3)24-31(8)37(45-39(43)27(4)13-2)30(7)21-22-33-25-35(47-40(10,11)46-33)28(5)18-15-16-19-36(42)44-38/h2,12,14-19,21-22,26-35,37-38,41H,1,20,23-25H2,3-11H3.
What are the key properties of (9-hexa-3,5-dien-2-yl-11-hydroxy-2,10,14,16,18,23,23-heptamethyl-7-oxo-8,22,24-trioxabicyclo[19.3.1]pentacosa-3,5,19-trien-17-yl) 2-methylbut-3-ynoate?
(9-hexa-3,5-dien-2-yl-11-hydroxy-2,10,14,16,18,23,23-heptamethyl-7-oxo-8,22,24-trioxabicyclo[19.3.1]pentacosa-3,5,19-trien-17-yl) 2-methylbut-3-ynoate has a molecular weight of 652.91 g/mol, XLogP of 7.76, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (9-hexa-3,5-dien-2-yl-11-hydroxy-2,10,14,16,18,23,23-heptamethyl-7-oxo-8,22,24-trioxabicyclo[19.3.1]pentacosa-3,5,19-trien-17-yl) 2-methylbut-3-ynoate is sourced from PubChem (CID 123471558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).