(1R,2R,5S,8S,9S,12S,13R,14S,15R,16R,17S,20S,21S,24S,25S)-12,17-dihydroxy-3,8,12,17,21,25-hexamethyl-6,23-dioxaheptacyclo[13.9.2.01,16.02,14.04,13.05,9.020,24]hexacos-3-ene-7,22,26-trione

C30H40O7 — CID 10649423

IUPAC(1R,2R,5S,8S,9S,12S,13R,14S,15R,16R,17S,20S,21S,24S,25S)-12,17-dihydroxy-3,8,12,17,21,25-hexamethyl-6,23-dioxaheptacyclo[13.9.2.01,16.02,14.04,13.05,9.020,24]hexacos-3-ene-7,22,26-trione
SMILESCC1=C2[C@H]3OC(=O)[C@@H](C)[C@@H]3CC[C@](C)(O)[C@@H]2[C@H]2[C@H]3C(=O)[C@@H](C)[C@]4([C@@H]3[C@@](C)(O)CC[C@H]3[C@H](C)C(=O)O[C@@H]34)[C@@H]12
InChIInChI=1S/C30H40O7/c1-11-15-7-9-28(5,34)21-17(23(15)36-26(11)32)13(3)20-18(21)19-22(31)14(4)30(20)24(19)29(6,35)10-8-16-12(2)27(33)37-25(16)30/h11-12,14-16,18-21,23-25,34-35H,7-10H2,1-6H3/t11-,12-,14+,15-,16-,18-,19-,20-,21-,23-,24-,25-,28-,29-,30+/m0/s1
InChIKeyIZSZKQWJVIKEFE-ANDCLNRNSA-N
MW512.64 g/mol
LogP3.06
Rot. Bonds

About (1R,2R,5S,8S,9S,12S,13R,14S,15R,16R,17S,20S,21S,24S,25S)-12,17-dihydroxy-3,8,12,17,21,25-hexamethyl-6,23-dioxaheptacyclo[13.9.2.01,16.02,14.04,13.05,9.020,24]hexacos-3-ene-7,22,26-trione

(1R,2R,5S,8S,9S,12S,13R,14S,15R,16R,17S,20S,21S,24S,25S)-12,17-dihydroxy-3,8,12,17,21,25-hexamethyl-6,23-dioxaheptacyclo[13.9.2.01,16.02,14.04,13.05,9.020,24]hexacos-3-ene-7,22,26-trione (PubChem CID 10649423) has the molecular formula C30H40O7 and a molecular weight of 512.64 g/mol. Its IUPAC name is (1R,2R,5S,8S,9S,12S,13R,14S,15R,16R,17S,20S,21S,24S,25S)-12,17-dihydroxy-3,8,12,17,21,25-hexamethyl-6,23-dioxaheptacyclo[13.9.2.01,16.02,14.04,13.05,9.020,24]hexacos-3-ene-7,22,26-trione.

Molecular Properties

Compound Name(1R,2R,5S,8S,9S,12S,13R,14S,15R,16R,17S,20S,21S,24S,25S)-12,17-dihydroxy-3,8,12,17,21,25-hexamethyl-6,23-dioxaheptacyclo[13.9.2.01,16.02,14.04,13.05,9.020,24]hexacos-3-ene-7,22,26-trione
PubChem CID10649423
Molecular FormulaC30H40O7
Molecular Weight512.64 g/mol
Exact Mass512.28
IUPAC Name(1R,2R,5S,8S,9S,12S,13R,14S,15R,16R,17S,20S,21S,24S,25S)-12,17-dihydroxy-3,8,12,17,21,25-hexamethyl-6,23-dioxaheptacyclo[13.9.2.01,16.02,14.04,13.05,9.020,24]hexacos-3-ene-7,22,26-trione
SMILESCC1=C2[C@H]3OC(=O)[C@@H](C)[C@@H]3CC[C@](C)(O)[C@@H]2[C@H]2[C@H]3C(=O)[C@@H](C)[C@]4([C@@H]3[C@@](C)(O)CC[C@H]3[C@H](C)C(=O)O[C@@H]34)[C@@H]12
InChIInChI=1S/C30H40O7/c1-11-15-7-9-28(5,34)21-17(23(15)36-26(11)32)13(3)20-18(21)19-22(31)14(4)30(20)24(19)29(6,35)10-8-16-12(2)27(33)37-25(16)30/h11-12,14-16,18-21,23-25,34-35H,7-10H2,1-6H3/t11-,12-,14+,15-,16-,18-,19-,20-,21-,23-,24-,25-,28-,29-,30+/m0/s1
InChIKeyIZSZKQWJVIKEFE-ANDCLNRNSA-N
XLogP3.06
TPSA110.13 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.64
LogP ≤ 53.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (1R,2R,5S,8S,9S,12S,13R,14S,15R,16R,17S,20S,21S,24S,25S)-12,17-dihydroxy-3,8,12,17,21,25-hexamethyl-6,23-dioxaheptacyclo[13.9.2.01,16.02,14.04,13.05,9.020,24]hexacos-3-ene-7,22,26-trione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,2R,5S,8S,9S,12S,13R,14S,15R,16R,17S,20S,21S,24S,25S)-12,17-dihydroxy-3,8,12,17,21,25-hexamethyl-6,23-dioxaheptacyclo[13.9.2.01,16.02,14.04,13.05,9.020,24]hexacos-3-ene-7,22,26-trione?
The IUPAC name of (1R,2R,5S,8S,9S,12S,13R,14S,15R,16R,17S,20S,21S,24S,25S)-12,17-dihydroxy-3,8,12,17,21,25-hexamethyl-6,23-dioxaheptacyclo[13.9.2.01,16.02,14.04,13.05,9.020,24]hexacos-3-ene-7,22,26-trione (CID 10649423) is (1R,2R,5S,8S,9S,12S,13R,14S,15R,16R,17S,20S,21S,24S,25S)-12,17-dihydroxy-3,8,12,17,21,25-hexamethyl-6,23-dioxaheptacyclo[13.9.2.01,16.02,14.04,13.05,9.020,24]hexacos-3-ene-7,22,26-trione.
What is the SMILES notation for (1R,2R,5S,8S,9S,12S,13R,14S,15R,16R,17S,20S,21S,24S,25S)-12,17-dihydroxy-3,8,12,17,21,25-hexamethyl-6,23-dioxaheptacyclo[13.9.2.01,16.02,14.04,13.05,9.020,24]hexacos-3-ene-7,22,26-trione?
The canonical SMILES for (1R,2R,5S,8S,9S,12S,13R,14S,15R,16R,17S,20S,21S,24S,25S)-12,17-dihydroxy-3,8,12,17,21,25-hexamethyl-6,23-dioxaheptacyclo[13.9.2.01,16.02,14.04,13.05,9.020,24]hexacos-3-ene-7,22,26-trione is CC1=C2[C@H]3OC(=O)[C@@H](C)[C@@H]3CC[C@](C)(O)[C@@H]2[C@H]2[C@H]3C(=O)[C@@H](C)[C@]4([C@@H]3[C@@](C)(O)CC[C@H]3[C@H](C)C(=O)O[C@@H]34)[C@@H]12.
What is the InChIKey of (1R,2R,5S,8S,9S,12S,13R,14S,15R,16R,17S,20S,21S,24S,25S)-12,17-dihydroxy-3,8,12,17,21,25-hexamethyl-6,23-dioxaheptacyclo[13.9.2.01,16.02,14.04,13.05,9.020,24]hexacos-3-ene-7,22,26-trione?
The InChIKey is IZSZKQWJVIKEFE-ANDCLNRNSA-N. The full InChI is InChI=1S/C30H40O7/c1-11-15-7-9-28(5,34)21-17(23(15)36-26(11)32)13(3)20-18(21)19-22(31)14(4)30(20)24(19)29(6,35)10-8-16-12(2)27(33)37-25(16)30/h11-12,14-16,18-21,23-25,34-35H,7-10H2,1-6H3/t11-,12-,14+,15-,16-,18-,19-,20-,21-,23-,24-,25-,28-,29-,30+/m0/s1.
What are the key properties of (1R,2R,5S,8S,9S,12S,13R,14S,15R,16R,17S,20S,21S,24S,25S)-12,17-dihydroxy-3,8,12,17,21,25-hexamethyl-6,23-dioxaheptacyclo[13.9.2.01,16.02,14.04,13.05,9.020,24]hexacos-3-ene-7,22,26-trione?
(1R,2R,5S,8S,9S,12S,13R,14S,15R,16R,17S,20S,21S,24S,25S)-12,17-dihydroxy-3,8,12,17,21,25-hexamethyl-6,23-dioxaheptacyclo[13.9.2.01,16.02,14.04,13.05,9.020,24]hexacos-3-ene-7,22,26-trione has a molecular weight of 512.64 g/mol, XLogP of 3.06, 0 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,5S,8S,9S,12S,13R,14S,15R,16R,17S,20S,21S,24S,25S)-12,17-dihydroxy-3,8,12,17,21,25-hexamethyl-6,23-dioxaheptacyclo[13.9.2.01,16.02,14.04,13.05,9.020,24]hexacos-3-ene-7,22,26-trione is sourced from PubChem (CID 10649423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).