(7S,8R,9S)-15-[(1R,3aR,4R,5R,7aR)-1-hydroxy-4-[(S)-(4-hydroxyphenyl)-methoxymethyl]-1,3,3,6-tetramethyl-3a,4,5,7a-tetrahydro-2H-inden-5-yl]-7,9-dihydroxy-4,8-dimethylpentadeca-2,4,10,12,14-pentaenoic acid

C38H52O7 — CID 156583125

IUPAC(7S,8R,9S)-15-[(1R,3aR,4R,5R,7aR)-1-hydroxy-4-[(S)-(4-hydroxyphenyl)-methoxymethyl]-1,3,3,6-tetramethyl-3a,4,5,7a-tetrahydro-2H-inden-5-yl]-7,9-dihydroxy-4,8-dimethylpentadeca-2,4,10,12,14-pentaenoic acid
SMILESCO[C@H](c1ccc(O)cc1)[C@@H]1[C@@H]2[C@@H](C=C(C)[C@@H]1C=CC=CC=C[C@H](O)[C@H](C)[C@@H](O)CC=C(C)C=CC(=O)O)[C@](C)(O)CC2(C)C
InChIInChI=1S/C38H52O7/c1-24(15-21-33(42)43)14-20-32(41)26(3)31(40)13-11-9-8-10-12-29-25(2)22-30-35(37(4,5)23-38(30,6)44)34(29)36(45-7)27-16-18-28(39)19-17-27/h8-19,21-22,26,29-32,34-36,39-41,44H,20,23H2,1-7H3,(H,42,43)/t26-,29-,30+,31-,32-,34-,35-,36+,38+/m0/s1
InChIKeyYOOWNZNHXMGFGU-SHXUZGOKSA-N
MW620.83 g/mol
LogP6.69
Rot. Bonds13

About (7S,8R,9S)-15-[(1R,3aR,4R,5R,7aR)-1-hydroxy-4-[(S)-(4-hydroxyphenyl)-methoxymethyl]-1,3,3,6-tetramethyl-3a,4,5,7a-tetrahydro-2H-inden-5-yl]-7,9-dihydroxy-4,8-dimethylpentadeca-2,4,10,12,14-pentaenoic acid

(7S,8R,9S)-15-[(1R,3aR,4R,5R,7aR)-1-hydroxy-4-[(S)-(4-hydroxyphenyl)-methoxymethyl]-1,3,3,6-tetramethyl-3a,4,5,7a-tetrahydro-2H-inden-5-yl]-7,9-dihydroxy-4,8-dimethylpentadeca-2,4,10,12,14-pentaenoic acid (PubChem CID 156583125) has the molecular formula C38H52O7 and a molecular weight of 620.83 g/mol. Its IUPAC name is (7S,8R,9S)-15-[(1R,3aR,4R,5R,7aR)-1-hydroxy-4-[(S)-(4-hydroxyphenyl)-methoxymethyl]-1,3,3,6-tetramethyl-3a,4,5,7a-tetrahydro-2H-inden-5-yl]-7,9-dihydroxy-4,8-dimethylpentadeca-2,4,10,12,14-pentaenoic acid.

Molecular Properties

Compound Name(7S,8R,9S)-15-[(1R,3aR,4R,5R,7aR)-1-hydroxy-4-[(S)-(4-hydroxyphenyl)-methoxymethyl]-1,3,3,6-tetramethyl-3a,4,5,7a-tetrahydro-2H-inden-5-yl]-7,9-dihydroxy-4,8-dimethylpentadeca-2,4,10,12,14-pentaenoic acid
PubChem CID156583125
Molecular FormulaC38H52O7
Molecular Weight620.83 g/mol
Exact Mass620.37
IUPAC Name(7S,8R,9S)-15-[(1R,3aR,4R,5R,7aR)-1-hydroxy-4-[(S)-(4-hydroxyphenyl)-methoxymethyl]-1,3,3,6-tetramethyl-3a,4,5,7a-tetrahydro-2H-inden-5-yl]-7,9-dihydroxy-4,8-dimethylpentadeca-2,4,10,12,14-pentaenoic acid
SMILESCO[C@H](c1ccc(O)cc1)[C@@H]1[C@@H]2[C@@H](C=C(C)[C@@H]1C=CC=CC=C[C@H](O)[C@H](C)[C@@H](O)CC=C(C)C=CC(=O)O)[C@](C)(O)CC2(C)C
InChIInChI=1S/C38H52O7/c1-24(15-21-33(42)43)14-20-32(41)26(3)31(40)13-11-9-8-10-12-29-25(2)22-30-35(37(4,5)23-38(30,6)44)34(29)36(45-7)27-16-18-28(39)19-17-27/h8-19,21-22,26,29-32,34-36,39-41,44H,20,23H2,1-7H3,(H,42,43)/t26-,29-,30+,31-,32-,34-,35-,36+,38+/m0/s1
InChIKeyYOOWNZNHXMGFGU-SHXUZGOKSA-N
XLogP6.69
TPSA127.45 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500620.83
LogP ≤ 56.69
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (7S,8R,9S)-15-[(1R,3aR,4R,5R,7aR)-1-hydroxy-4-[(S)-(4-hydroxyphenyl)-methoxymethyl]-1,3,3,6-tetramethyl-3a,4,5,7a-tetrahydro-2H-inden-5-yl]-7,9-dihydroxy-4,8-dimethylpentadeca-2,4,10,12,14-pentaenoic acid?
The IUPAC name of (7S,8R,9S)-15-[(1R,3aR,4R,5R,7aR)-1-hydroxy-4-[(S)-(4-hydroxyphenyl)-methoxymethyl]-1,3,3,6-tetramethyl-3a,4,5,7a-tetrahydro-2H-inden-5-yl]-7,9-dihydroxy-4,8-dimethylpentadeca-2,4,10,12,14-pentaenoic acid (CID 156583125) is (7S,8R,9S)-15-[(1R,3aR,4R,5R,7aR)-1-hydroxy-4-[(S)-(4-hydroxyphenyl)-methoxymethyl]-1,3,3,6-tetramethyl-3a,4,5,7a-tetrahydro-2H-inden-5-yl]-7,9-dihydroxy-4,8-dimethylpentadeca-2,4,10,12,14-pentaenoic acid.
What is the SMILES notation for (7S,8R,9S)-15-[(1R,3aR,4R,5R,7aR)-1-hydroxy-4-[(S)-(4-hydroxyphenyl)-methoxymethyl]-1,3,3,6-tetramethyl-3a,4,5,7a-tetrahydro-2H-inden-5-yl]-7,9-dihydroxy-4,8-dimethylpentadeca-2,4,10,12,14-pentaenoic acid?
The canonical SMILES for (7S,8R,9S)-15-[(1R,3aR,4R,5R,7aR)-1-hydroxy-4-[(S)-(4-hydroxyphenyl)-methoxymethyl]-1,3,3,6-tetramethyl-3a,4,5,7a-tetrahydro-2H-inden-5-yl]-7,9-dihydroxy-4,8-dimethylpentadeca-2,4,10,12,14-pentaenoic acid is CO[C@H](c1ccc(O)cc1)[C@@H]1[C@@H]2[C@@H](C=C(C)[C@@H]1C=CC=CC=C[C@H](O)[C@H](C)[C@@H](O)CC=C(C)C=CC(=O)O)[C@](C)(O)CC2(C)C.
What is the InChIKey of (7S,8R,9S)-15-[(1R,3aR,4R,5R,7aR)-1-hydroxy-4-[(S)-(4-hydroxyphenyl)-methoxymethyl]-1,3,3,6-tetramethyl-3a,4,5,7a-tetrahydro-2H-inden-5-yl]-7,9-dihydroxy-4,8-dimethylpentadeca-2,4,10,12,14-pentaenoic acid?
The InChIKey is YOOWNZNHXMGFGU-SHXUZGOKSA-N. The full InChI is InChI=1S/C38H52O7/c1-24(15-21-33(42)43)14-20-32(41)26(3)31(40)13-11-9-8-10-12-29-25(2)22-30-35(37(4,5)23-38(30,6)44)34(29)36(45-7)27-16-18-28(39)19-17-27/h8-19,21-22,26,29-32,34-36,39-41,44H,20,23H2,1-7H3,(H,42,43)/t26-,29-,30+,31-,32-,34-,35-,36+,38+/m0/s1.
What are the key properties of (7S,8R,9S)-15-[(1R,3aR,4R,5R,7aR)-1-hydroxy-4-[(S)-(4-hydroxyphenyl)-methoxymethyl]-1,3,3,6-tetramethyl-3a,4,5,7a-tetrahydro-2H-inden-5-yl]-7,9-dihydroxy-4,8-dimethylpentadeca-2,4,10,12,14-pentaenoic acid?
(7S,8R,9S)-15-[(1R,3aR,4R,5R,7aR)-1-hydroxy-4-[(S)-(4-hydroxyphenyl)-methoxymethyl]-1,3,3,6-tetramethyl-3a,4,5,7a-tetrahydro-2H-inden-5-yl]-7,9-dihydroxy-4,8-dimethylpentadeca-2,4,10,12,14-pentaenoic acid has a molecular weight of 620.83 g/mol, XLogP of 6.69, 13 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (7S,8R,9S)-15-[(1R,3aR,4R,5R,7aR)-1-hydroxy-4-[(S)-(4-hydroxyphenyl)-methoxymethyl]-1,3,3,6-tetramethyl-3a,4,5,7a-tetrahydro-2H-inden-5-yl]-7,9-dihydroxy-4,8-dimethylpentadeca-2,4,10,12,14-pentaenoic acid is sourced from PubChem (CID 156583125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).