(1R,2R,4S,5S,6E,11S,14R,17E,21R,23S)-11-[(1R,2R,4R)-1,4-dihydroxy-2-methyl-3-methylidenehexyl]-23-hydroxy-4,7,14-trimethyl-12,24,25-trioxatricyclo[19.2.1.12,5]pentacosa-6,17-dien-13-one

C33H54O7 — CID 138976137

IUPAC(1R,2R,4S,5S,6E,11S,14R,17E,21R,23S)-11-[(1R,2R,4R)-1,4-dihydroxy-2-methyl-3-methylidenehexyl]-23-hydroxy-4,7,14-trimethyl-12,24,25-trioxatricyclo[19.2.1.12,5]pentacosa-6,17-dien-13-one
SMILESC=C([C@H](O)CC)[C@@H](C)[C@@H](O)[C@@H]1CCC/C(C)=C/[C@H]2O[C@H](C[C@@H]2C)[C@@H]2O[C@H](CC/C=C/CC[C@@H](C)C(=O)O1)CC2O
InChIInChI=1S/C33H54O7/c1-7-26(34)23(5)24(6)31(36)28-16-12-13-20(2)17-29-22(4)18-30(39-29)32-27(35)19-25(38-32)15-11-9-8-10-14-21(3)33(37)40-28/h8-9,17,21-22,24-32,34-36H,5,7,10-16,18-19H2,1-4,6H3/b9-8+,20-17+/t21-,22+,24-,25-,26-,27?,28+,29-,30-,31-,32-/m1/s1
InChIKeyPALIJUYPRSCNEH-REVKQYJASA-N
MW562.79 g/mol
LogP5.42
Rot. Bonds5

About (1R,2R,4S,5S,6E,11S,14R,17E,21R,23S)-11-[(1R,2R,4R)-1,4-dihydroxy-2-methyl-3-methylidenehexyl]-23-hydroxy-4,7,14-trimethyl-12,24,25-trioxatricyclo[19.2.1.12,5]pentacosa-6,17-dien-13-one

(1R,2R,4S,5S,6E,11S,14R,17E,21R,23S)-11-[(1R,2R,4R)-1,4-dihydroxy-2-methyl-3-methylidenehexyl]-23-hydroxy-4,7,14-trimethyl-12,24,25-trioxatricyclo[19.2.1.12,5]pentacosa-6,17-dien-13-one (PubChem CID 138976137) has the molecular formula C33H54O7 and a molecular weight of 562.79 g/mol. Its IUPAC name is (1R,2R,4S,5S,6E,11S,14R,17E,21R,23S)-11-[(1R,2R,4R)-1,4-dihydroxy-2-methyl-3-methylidenehexyl]-23-hydroxy-4,7,14-trimethyl-12,24,25-trioxatricyclo[19.2.1.12,5]pentacosa-6,17-dien-13-one.

Molecular Properties

Compound Name(1R,2R,4S,5S,6E,11S,14R,17E,21R,23S)-11-[(1R,2R,4R)-1,4-dihydroxy-2-methyl-3-methylidenehexyl]-23-hydroxy-4,7,14-trimethyl-12,24,25-trioxatricyclo[19.2.1.12,5]pentacosa-6,17-dien-13-one
PubChem CID138976137
Molecular FormulaC33H54O7
Molecular Weight562.79 g/mol
Exact Mass562.39
IUPAC Name(1R,2R,4S,5S,6E,11S,14R,17E,21R,23S)-11-[(1R,2R,4R)-1,4-dihydroxy-2-methyl-3-methylidenehexyl]-23-hydroxy-4,7,14-trimethyl-12,24,25-trioxatricyclo[19.2.1.12,5]pentacosa-6,17-dien-13-one
SMILESC=C([C@H](O)CC)[C@@H](C)[C@@H](O)[C@@H]1CCC/C(C)=C/[C@H]2O[C@H](C[C@@H]2C)[C@@H]2O[C@H](CC/C=C/CC[C@@H](C)C(=O)O1)CC2O
InChIInChI=1S/C33H54O7/c1-7-26(34)23(5)24(6)31(36)28-16-12-13-20(2)17-29-22(4)18-30(39-29)32-27(35)19-25(38-32)15-11-9-8-10-14-21(3)33(37)40-28/h8-9,17,21-22,24-32,34-36H,5,7,10-16,18-19H2,1-4,6H3/b9-8+,20-17+/t21-,22+,24-,25-,26-,27?,28+,29-,30-,31-,32-/m1/s1
InChIKeyPALIJUYPRSCNEH-REVKQYJASA-N
XLogP5.42
TPSA105.45 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.79
LogP ≤ 55.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (1R,2R,4S,5S,6E,11S,14R,17E,21R,23S)-11-[(1R,2R,4R)-1,4-dihydroxy-2-methyl-3-methylidenehexyl]-23-hydroxy-4,7,14-trimethyl-12,24,25-trioxatricyclo[19.2.1.12,5]pentacosa-6,17-dien-13-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,2R,4S,5S,6E,11S,14R,17E,21R,23S)-11-[(1R,2R,4R)-1,4-dihydroxy-2-methyl-3-methylidenehexyl]-23-hydroxy-4,7,14-trimethyl-12,24,25-trioxatricyclo[19.2.1.12,5]pentacosa-6,17-dien-13-one?
The IUPAC name of (1R,2R,4S,5S,6E,11S,14R,17E,21R,23S)-11-[(1R,2R,4R)-1,4-dihydroxy-2-methyl-3-methylidenehexyl]-23-hydroxy-4,7,14-trimethyl-12,24,25-trioxatricyclo[19.2.1.12,5]pentacosa-6,17-dien-13-one (CID 138976137) is (1R,2R,4S,5S,6E,11S,14R,17E,21R,23S)-11-[(1R,2R,4R)-1,4-dihydroxy-2-methyl-3-methylidenehexyl]-23-hydroxy-4,7,14-trimethyl-12,24,25-trioxatricyclo[19.2.1.12,5]pentacosa-6,17-dien-13-one.
What is the SMILES notation for (1R,2R,4S,5S,6E,11S,14R,17E,21R,23S)-11-[(1R,2R,4R)-1,4-dihydroxy-2-methyl-3-methylidenehexyl]-23-hydroxy-4,7,14-trimethyl-12,24,25-trioxatricyclo[19.2.1.12,5]pentacosa-6,17-dien-13-one?
The canonical SMILES for (1R,2R,4S,5S,6E,11S,14R,17E,21R,23S)-11-[(1R,2R,4R)-1,4-dihydroxy-2-methyl-3-methylidenehexyl]-23-hydroxy-4,7,14-trimethyl-12,24,25-trioxatricyclo[19.2.1.12,5]pentacosa-6,17-dien-13-one is C=C([C@H](O)CC)[C@@H](C)[C@@H](O)[C@@H]1CCC/C(C)=C/[C@H]2O[C@H](C[C@@H]2C)[C@@H]2O[C@H](CC/C=C/CC[C@@H](C)C(=O)O1)CC2O.
What is the InChIKey of (1R,2R,4S,5S,6E,11S,14R,17E,21R,23S)-11-[(1R,2R,4R)-1,4-dihydroxy-2-methyl-3-methylidenehexyl]-23-hydroxy-4,7,14-trimethyl-12,24,25-trioxatricyclo[19.2.1.12,5]pentacosa-6,17-dien-13-one?
The InChIKey is PALIJUYPRSCNEH-REVKQYJASA-N. The full InChI is InChI=1S/C33H54O7/c1-7-26(34)23(5)24(6)31(36)28-16-12-13-20(2)17-29-22(4)18-30(39-29)32-27(35)19-25(38-32)15-11-9-8-10-14-21(3)33(37)40-28/h8-9,17,21-22,24-32,34-36H,5,7,10-16,18-19H2,1-4,6H3/b9-8+,20-17+/t21-,22+,24-,25-,26-,27?,28+,29-,30-,31-,32-/m1/s1.
What are the key properties of (1R,2R,4S,5S,6E,11S,14R,17E,21R,23S)-11-[(1R,2R,4R)-1,4-dihydroxy-2-methyl-3-methylidenehexyl]-23-hydroxy-4,7,14-trimethyl-12,24,25-trioxatricyclo[19.2.1.12,5]pentacosa-6,17-dien-13-one?
(1R,2R,4S,5S,6E,11S,14R,17E,21R,23S)-11-[(1R,2R,4R)-1,4-dihydroxy-2-methyl-3-methylidenehexyl]-23-hydroxy-4,7,14-trimethyl-12,24,25-trioxatricyclo[19.2.1.12,5]pentacosa-6,17-dien-13-one has a molecular weight of 562.79 g/mol, XLogP of 5.42, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,4S,5S,6E,11S,14R,17E,21R,23S)-11-[(1R,2R,4R)-1,4-dihydroxy-2-methyl-3-methylidenehexyl]-23-hydroxy-4,7,14-trimethyl-12,24,25-trioxatricyclo[19.2.1.12,5]pentacosa-6,17-dien-13-one is sourced from PubChem (CID 138976137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).