(2S,7E,9R,10R,12R,14S,15E,17E,19E,21S)-9-hydroxy-1-[(3S)-3-hydroxycyclohexyl]-10,21-dimethoxy-2,8,12,14,20-pentamethyldocosa-7,15,17,19-tetraene-5,11-dione

C35H58O6 — CID 122580466

IUPAC(2S,7E,9R,10R,12R,14S,15E,17E,19E,21S)-9-hydroxy-1-[(3S)-3-hydroxycyclohexyl]-10,21-dimethoxy-2,8,12,14,20-pentamethyldocosa-7,15,17,19-tetraene-5,11-dione
SMILESCO[C@@H](C)/C(C)=C/C=C/C=C/[C@@H](C)C[C@@H](C)C(=O)[C@H](OC)[C@H](O)/C(C)=C/CC(=O)CC[C@H](C)CC1CCC[C@H](O)C1
InChIInChI=1S/C35H58O6/c1-24(13-10-9-11-14-26(3)29(6)40-7)21-28(5)34(39)35(41-8)33(38)27(4)18-20-31(36)19-17-25(2)22-30-15-12-16-32(37)23-30/h9-11,13-14,18,24-25,28-30,32-33,35,37-38H,12,15-17,19-23H2,1-8H3/b11-9+,13-10+,26-14+,27-18+/t24-,25+,28-,29+,30?,32+,33-,35-/m1/s1
InChIKeyADQXQWJPRPMSJZ-KLECOACQSA-N
MW574.84 g/mol
LogP6.95
Rot. Bonds19

About (2S,7E,9R,10R,12R,14S,15E,17E,19E,21S)-9-hydroxy-1-[(3S)-3-hydroxycyclohexyl]-10,21-dimethoxy-2,8,12,14,20-pentamethyldocosa-7,15,17,19-tetraene-5,11-dione

(2S,7E,9R,10R,12R,14S,15E,17E,19E,21S)-9-hydroxy-1-[(3S)-3-hydroxycyclohexyl]-10,21-dimethoxy-2,8,12,14,20-pentamethyldocosa-7,15,17,19-tetraene-5,11-dione (PubChem CID 122580466) has the molecular formula C35H58O6 and a molecular weight of 574.84 g/mol. Its IUPAC name is (2S,7E,9R,10R,12R,14S,15E,17E,19E,21S)-9-hydroxy-1-[(3S)-3-hydroxycyclohexyl]-10,21-dimethoxy-2,8,12,14,20-pentamethyldocosa-7,15,17,19-tetraene-5,11-dione.

Molecular Properties

Compound Name(2S,7E,9R,10R,12R,14S,15E,17E,19E,21S)-9-hydroxy-1-[(3S)-3-hydroxycyclohexyl]-10,21-dimethoxy-2,8,12,14,20-pentamethyldocosa-7,15,17,19-tetraene-5,11-dione
PubChem CID122580466
Molecular FormulaC35H58O6
Molecular Weight574.84 g/mol
Exact Mass574.42
IUPAC Name(2S,7E,9R,10R,12R,14S,15E,17E,19E,21S)-9-hydroxy-1-[(3S)-3-hydroxycyclohexyl]-10,21-dimethoxy-2,8,12,14,20-pentamethyldocosa-7,15,17,19-tetraene-5,11-dione
SMILESCO[C@@H](C)/C(C)=C/C=C/C=C/[C@@H](C)C[C@@H](C)C(=O)[C@H](OC)[C@H](O)/C(C)=C/CC(=O)CC[C@H](C)CC1CCC[C@H](O)C1
InChIInChI=1S/C35H58O6/c1-24(13-10-9-11-14-26(3)29(6)40-7)21-28(5)34(39)35(41-8)33(38)27(4)18-20-31(36)19-17-25(2)22-30-15-12-16-32(37)23-30/h9-11,13-14,18,24-25,28-30,32-33,35,37-38H,12,15-17,19-23H2,1-8H3/b11-9+,13-10+,26-14+,27-18+/t24-,25+,28-,29+,30?,32+,33-,35-/m1/s1
InChIKeyADQXQWJPRPMSJZ-KLECOACQSA-N
XLogP6.95
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds19
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.84
LogP ≤ 56.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (2S,7E,9R,10R,12R,14S,15E,17E,19E,21S)-9-hydroxy-1-[(3S)-3-hydroxycyclohexyl]-10,21-dimethoxy-2,8,12,14,20-pentamethyldocosa-7,15,17,19-tetraene-5,11-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,7E,9R,10R,12R,14S,15E,17E,19E,21S)-9-hydroxy-1-[(3S)-3-hydroxycyclohexyl]-10,21-dimethoxy-2,8,12,14,20-pentamethyldocosa-7,15,17,19-tetraene-5,11-dione?
The IUPAC name of (2S,7E,9R,10R,12R,14S,15E,17E,19E,21S)-9-hydroxy-1-[(3S)-3-hydroxycyclohexyl]-10,21-dimethoxy-2,8,12,14,20-pentamethyldocosa-7,15,17,19-tetraene-5,11-dione (CID 122580466) is (2S,7E,9R,10R,12R,14S,15E,17E,19E,21S)-9-hydroxy-1-[(3S)-3-hydroxycyclohexyl]-10,21-dimethoxy-2,8,12,14,20-pentamethyldocosa-7,15,17,19-tetraene-5,11-dione.
What is the SMILES notation for (2S,7E,9R,10R,12R,14S,15E,17E,19E,21S)-9-hydroxy-1-[(3S)-3-hydroxycyclohexyl]-10,21-dimethoxy-2,8,12,14,20-pentamethyldocosa-7,15,17,19-tetraene-5,11-dione?
The canonical SMILES for (2S,7E,9R,10R,12R,14S,15E,17E,19E,21S)-9-hydroxy-1-[(3S)-3-hydroxycyclohexyl]-10,21-dimethoxy-2,8,12,14,20-pentamethyldocosa-7,15,17,19-tetraene-5,11-dione is CO[C@@H](C)/C(C)=C/C=C/C=C/[C@@H](C)C[C@@H](C)C(=O)[C@H](OC)[C@H](O)/C(C)=C/CC(=O)CC[C@H](C)CC1CCC[C@H](O)C1.
What is the InChIKey of (2S,7E,9R,10R,12R,14S,15E,17E,19E,21S)-9-hydroxy-1-[(3S)-3-hydroxycyclohexyl]-10,21-dimethoxy-2,8,12,14,20-pentamethyldocosa-7,15,17,19-tetraene-5,11-dione?
The InChIKey is ADQXQWJPRPMSJZ-KLECOACQSA-N. The full InChI is InChI=1S/C35H58O6/c1-24(13-10-9-11-14-26(3)29(6)40-7)21-28(5)34(39)35(41-8)33(38)27(4)18-20-31(36)19-17-25(2)22-30-15-12-16-32(37)23-30/h9-11,13-14,18,24-25,28-30,32-33,35,37-38H,12,15-17,19-23H2,1-8H3/b11-9+,13-10+,26-14+,27-18+/t24-,25+,28-,29+,30?,32+,33-,35-/m1/s1.
What are the key properties of (2S,7E,9R,10R,12R,14S,15E,17E,19E,21S)-9-hydroxy-1-[(3S)-3-hydroxycyclohexyl]-10,21-dimethoxy-2,8,12,14,20-pentamethyldocosa-7,15,17,19-tetraene-5,11-dione?
(2S,7E,9R,10R,12R,14S,15E,17E,19E,21S)-9-hydroxy-1-[(3S)-3-hydroxycyclohexyl]-10,21-dimethoxy-2,8,12,14,20-pentamethyldocosa-7,15,17,19-tetraene-5,11-dione has a molecular weight of 574.84 g/mol, XLogP of 6.95, 19 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,7E,9R,10R,12R,14S,15E,17E,19E,21S)-9-hydroxy-1-[(3S)-3-hydroxycyclohexyl]-10,21-dimethoxy-2,8,12,14,20-pentamethyldocosa-7,15,17,19-tetraene-5,11-dione is sourced from PubChem (CID 122580466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).