(1S,2R,3R,7S,9R,13S,15Z,17E,20S,21R,25S)-7-[(2R,3R,4E,6E)-3,8-dihydroxy-5-methylocta-4,6-dien-2-yl]-3,9-dihydroxy-13-methoxy-2,20,23,23,25-pentamethyl-6,22,24-trioxabicyclo[19.3.1]pentacosa-15,17-dien-5-one

C37H62O9 — CID 46210331

IUPAC(1S,2R,3R,7S,9R,13S,15Z,17E,20S,21R,25S)-7-[(2R,3R,4E,6E)-3,8-dihydroxy-5-methylocta-4,6-dien-2-yl]-3,9-dihydroxy-13-methoxy-2,20,23,23,25-pentamethyl-6,22,24-trioxabicyclo[19.3.1]pentacosa-15,17-dien-5-one
SMILESCO[C@@H]1C/C=C\C=C\C[C@H](C)[C@H]2OC(C)(C)O[C@H]([C@H]2C)[C@H](C)[C@H](O)CC(=O)O[C@H]([C@H](C)[C@H](O)/C=C(C)/C=C/CO)C[C@H](O)CCC1
InChIInChI=1S/C37H62O9/c1-24(15-14-20-38)21-31(40)26(3)33-22-29(39)17-13-19-30(43-8)18-12-10-9-11-16-25(2)35-28(5)36(46-37(6,7)45-35)27(4)32(41)23-34(42)44-33/h9-12,14-15,21,25-33,35-36,38-41H,13,16-20,22-23H2,1-8H3/b11-9+,12-10-,15-14+,24-21+/t25-,26+,27+,28-,29+,30+,31+,32+,33-,35+,36-/m0/s1
InChIKeyBJVGAAVHWWVALU-NRFFOLLRSA-N
MW650.89 g/mol
LogP5.41
Rot. Bonds6

About (1S,2R,3R,7S,9R,13S,15Z,17E,20S,21R,25S)-7-[(2R,3R,4E,6E)-3,8-dihydroxy-5-methylocta-4,6-dien-2-yl]-3,9-dihydroxy-13-methoxy-2,20,23,23,25-pentamethyl-6,22,24-trioxabicyclo[19.3.1]pentacosa-15,17-dien-5-one

(1S,2R,3R,7S,9R,13S,15Z,17E,20S,21R,25S)-7-[(2R,3R,4E,6E)-3,8-dihydroxy-5-methylocta-4,6-dien-2-yl]-3,9-dihydroxy-13-methoxy-2,20,23,23,25-pentamethyl-6,22,24-trioxabicyclo[19.3.1]pentacosa-15,17-dien-5-one (PubChem CID 46210331) has the molecular formula C37H62O9 and a molecular weight of 650.89 g/mol. Its IUPAC name is (1S,2R,3R,7S,9R,13S,15Z,17E,20S,21R,25S)-7-[(2R,3R,4E,6E)-3,8-dihydroxy-5-methylocta-4,6-dien-2-yl]-3,9-dihydroxy-13-methoxy-2,20,23,23,25-pentamethyl-6,22,24-trioxabicyclo[19.3.1]pentacosa-15,17-dien-5-one.

Molecular Properties

Compound Name(1S,2R,3R,7S,9R,13S,15Z,17E,20S,21R,25S)-7-[(2R,3R,4E,6E)-3,8-dihydroxy-5-methylocta-4,6-dien-2-yl]-3,9-dihydroxy-13-methoxy-2,20,23,23,25-pentamethyl-6,22,24-trioxabicyclo[19.3.1]pentacosa-15,17-dien-5-one
PubChem CID46210331
Molecular FormulaC37H62O9
Molecular Weight650.89 g/mol
Exact Mass650.44
IUPAC Name(1S,2R,3R,7S,9R,13S,15Z,17E,20S,21R,25S)-7-[(2R,3R,4E,6E)-3,8-dihydroxy-5-methylocta-4,6-dien-2-yl]-3,9-dihydroxy-13-methoxy-2,20,23,23,25-pentamethyl-6,22,24-trioxabicyclo[19.3.1]pentacosa-15,17-dien-5-one
SMILESCO[C@@H]1C/C=C\C=C\C[C@H](C)[C@H]2OC(C)(C)O[C@H]([C@H]2C)[C@H](C)[C@H](O)CC(=O)O[C@H]([C@H](C)[C@H](O)/C=C(C)/C=C/CO)C[C@H](O)CCC1
InChIInChI=1S/C37H62O9/c1-24(15-14-20-38)21-31(40)26(3)33-22-29(39)17-13-19-30(43-8)18-12-10-9-11-16-25(2)35-28(5)36(46-37(6,7)45-35)27(4)32(41)23-34(42)44-33/h9-12,14-15,21,25-33,35-36,38-41H,13,16-20,22-23H2,1-8H3/b11-9+,12-10-,15-14+,24-21+/t25-,26+,27+,28-,29+,30+,31+,32+,33-,35+,36-/m0/s1
InChIKeyBJVGAAVHWWVALU-NRFFOLLRSA-N
XLogP5.41
TPSA134.91 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500650.89
LogP ≤ 55.41
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (1S,2R,3R,7S,9R,13S,15Z,17E,20S,21R,25S)-7-[(2R,3R,4E,6E)-3,8-dihydroxy-5-methylocta-4,6-dien-2-yl]-3,9-dihydroxy-13-methoxy-2,20,23,23,25-pentamethyl-6,22,24-trioxabicyclo[19.3.1]pentacosa-15,17-dien-5-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,2R,3R,7S,9R,13S,15Z,17E,20S,21R,25S)-7-[(2R,3R,4E,6E)-3,8-dihydroxy-5-methylocta-4,6-dien-2-yl]-3,9-dihydroxy-13-methoxy-2,20,23,23,25-pentamethyl-6,22,24-trioxabicyclo[19.3.1]pentacosa-15,17-dien-5-one?
The IUPAC name of (1S,2R,3R,7S,9R,13S,15Z,17E,20S,21R,25S)-7-[(2R,3R,4E,6E)-3,8-dihydroxy-5-methylocta-4,6-dien-2-yl]-3,9-dihydroxy-13-methoxy-2,20,23,23,25-pentamethyl-6,22,24-trioxabicyclo[19.3.1]pentacosa-15,17-dien-5-one (CID 46210331) is (1S,2R,3R,7S,9R,13S,15Z,17E,20S,21R,25S)-7-[(2R,3R,4E,6E)-3,8-dihydroxy-5-methylocta-4,6-dien-2-yl]-3,9-dihydroxy-13-methoxy-2,20,23,23,25-pentamethyl-6,22,24-trioxabicyclo[19.3.1]pentacosa-15,17-dien-5-one.
What is the SMILES notation for (1S,2R,3R,7S,9R,13S,15Z,17E,20S,21R,25S)-7-[(2R,3R,4E,6E)-3,8-dihydroxy-5-methylocta-4,6-dien-2-yl]-3,9-dihydroxy-13-methoxy-2,20,23,23,25-pentamethyl-6,22,24-trioxabicyclo[19.3.1]pentacosa-15,17-dien-5-one?
The canonical SMILES for (1S,2R,3R,7S,9R,13S,15Z,17E,20S,21R,25S)-7-[(2R,3R,4E,6E)-3,8-dihydroxy-5-methylocta-4,6-dien-2-yl]-3,9-dihydroxy-13-methoxy-2,20,23,23,25-pentamethyl-6,22,24-trioxabicyclo[19.3.1]pentacosa-15,17-dien-5-one is CO[C@@H]1C/C=C\C=C\C[C@H](C)[C@H]2OC(C)(C)O[C@H]([C@H]2C)[C@H](C)[C@H](O)CC(=O)O[C@H]([C@H](C)[C@H](O)/C=C(C)/C=C/CO)C[C@H](O)CCC1.
What is the InChIKey of (1S,2R,3R,7S,9R,13S,15Z,17E,20S,21R,25S)-7-[(2R,3R,4E,6E)-3,8-dihydroxy-5-methylocta-4,6-dien-2-yl]-3,9-dihydroxy-13-methoxy-2,20,23,23,25-pentamethyl-6,22,24-trioxabicyclo[19.3.1]pentacosa-15,17-dien-5-one?
The InChIKey is BJVGAAVHWWVALU-NRFFOLLRSA-N. The full InChI is InChI=1S/C37H62O9/c1-24(15-14-20-38)21-31(40)26(3)33-22-29(39)17-13-19-30(43-8)18-12-10-9-11-16-25(2)35-28(5)36(46-37(6,7)45-35)27(4)32(41)23-34(42)44-33/h9-12,14-15,21,25-33,35-36,38-41H,13,16-20,22-23H2,1-8H3/b11-9+,12-10-,15-14+,24-21+/t25-,26+,27+,28-,29+,30+,31+,32+,33-,35+,36-/m0/s1.
What are the key properties of (1S,2R,3R,7S,9R,13S,15Z,17E,20S,21R,25S)-7-[(2R,3R,4E,6E)-3,8-dihydroxy-5-methylocta-4,6-dien-2-yl]-3,9-dihydroxy-13-methoxy-2,20,23,23,25-pentamethyl-6,22,24-trioxabicyclo[19.3.1]pentacosa-15,17-dien-5-one?
(1S,2R,3R,7S,9R,13S,15Z,17E,20S,21R,25S)-7-[(2R,3R,4E,6E)-3,8-dihydroxy-5-methylocta-4,6-dien-2-yl]-3,9-dihydroxy-13-methoxy-2,20,23,23,25-pentamethyl-6,22,24-trioxabicyclo[19.3.1]pentacosa-15,17-dien-5-one has a molecular weight of 650.89 g/mol, XLogP of 5.41, 6 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,3R,7S,9R,13S,15Z,17E,20S,21R,25S)-7-[(2R,3R,4E,6E)-3,8-dihydroxy-5-methylocta-4,6-dien-2-yl]-3,9-dihydroxy-13-methoxy-2,20,23,23,25-pentamethyl-6,22,24-trioxabicyclo[19.3.1]pentacosa-15,17-dien-5-one is sourced from PubChem (CID 46210331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).