(1S,2S,3R,4R,7R,8R,10S,16S,17S,19R,21S)-1,10-dimethoxy-2,4,7,12,12,17,22,22-octamethyl-20,23-dioxahexacyclo[19.2.1.03,19.04,17.07,16.08,13]tetracos-13-ene-6,11-dione

C32H48O6 — CID 162845455

IUPAC(1S,2S,3R,4R,7R,8R,10S,16S,17S,19R,21S)-1,10-dimethoxy-2,4,7,12,12,17,22,22-octamethyl-20,23-dioxahexacyclo[19.2.1.03,19.04,17.07,16.08,13]tetracos-13-ene-6,11-dione
SMILESCO[C@H]1C[C@@H]2C(=CC[C@@H]3[C@@]2(C)C(=O)C[C@]2(C)[C@@H]4[C@@H](C[C@@]32C)O[C@H]2C[C@](OC)(OC2(C)C)[C@H]4C)C(C)(C)C1=O
InChIInChI=1S/C32H48O6/c1-17-25-21(37-24-16-32(17,36-10)38-28(24,4)5)14-29(6)22-12-11-18-19(13-20(35-9)26(34)27(18,2)3)31(22,8)23(33)15-30(25,29)7/h11,17,19-22,24-25H,12-16H2,1-10H3/t17-,19+,20-,21+,22-,24-,25-,29-,30+,31-,32-/m0/s1
InChIKeyLDOCKUJWZZAFMV-ROCPAOIZSA-N
MW528.73 g/mol
LogP5.52
Rot. Bonds2

About (1S,2S,3R,4R,7R,8R,10S,16S,17S,19R,21S)-1,10-dimethoxy-2,4,7,12,12,17,22,22-octamethyl-20,23-dioxahexacyclo[19.2.1.03,19.04,17.07,16.08,13]tetracos-13-ene-6,11-dione

(1S,2S,3R,4R,7R,8R,10S,16S,17S,19R,21S)-1,10-dimethoxy-2,4,7,12,12,17,22,22-octamethyl-20,23-dioxahexacyclo[19.2.1.03,19.04,17.07,16.08,13]tetracos-13-ene-6,11-dione (PubChem CID 162845455) has the molecular formula C32H48O6 and a molecular weight of 528.73 g/mol. Its IUPAC name is (1S,2S,3R,4R,7R,8R,10S,16S,17S,19R,21S)-1,10-dimethoxy-2,4,7,12,12,17,22,22-octamethyl-20,23-dioxahexacyclo[19.2.1.03,19.04,17.07,16.08,13]tetracos-13-ene-6,11-dione.

Molecular Properties

Compound Name(1S,2S,3R,4R,7R,8R,10S,16S,17S,19R,21S)-1,10-dimethoxy-2,4,7,12,12,17,22,22-octamethyl-20,23-dioxahexacyclo[19.2.1.03,19.04,17.07,16.08,13]tetracos-13-ene-6,11-dione
PubChem CID162845455
Molecular FormulaC32H48O6
Molecular Weight528.73 g/mol
Exact Mass528.35
IUPAC Name(1S,2S,3R,4R,7R,8R,10S,16S,17S,19R,21S)-1,10-dimethoxy-2,4,7,12,12,17,22,22-octamethyl-20,23-dioxahexacyclo[19.2.1.03,19.04,17.07,16.08,13]tetracos-13-ene-6,11-dione
SMILESCO[C@H]1C[C@@H]2C(=CC[C@@H]3[C@@]2(C)C(=O)C[C@]2(C)[C@@H]4[C@@H](C[C@@]32C)O[C@H]2C[C@](OC)(OC2(C)C)[C@H]4C)C(C)(C)C1=O
InChIInChI=1S/C32H48O6/c1-17-25-21(37-24-16-32(17,36-10)38-28(24,4)5)14-29(6)22-12-11-18-19(13-20(35-9)26(34)27(18,2)3)31(22,8)23(33)15-30(25,29)7/h11,17,19-22,24-25H,12-16H2,1-10H3/t17-,19+,20-,21+,22-,24-,25-,29-,30+,31-,32-/m0/s1
InChIKeyLDOCKUJWZZAFMV-ROCPAOIZSA-N
XLogP5.52
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.73
LogP ≤ 55.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (1S,2S,3R,4R,7R,8R,10S,16S,17S,19R,21S)-1,10-dimethoxy-2,4,7,12,12,17,22,22-octamethyl-20,23-dioxahexacyclo[19.2.1.03,19.04,17.07,16.08,13]tetracos-13-ene-6,11-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,2S,3R,4R,7R,8R,10S,16S,17S,19R,21S)-1,10-dimethoxy-2,4,7,12,12,17,22,22-octamethyl-20,23-dioxahexacyclo[19.2.1.03,19.04,17.07,16.08,13]tetracos-13-ene-6,11-dione?
The IUPAC name of (1S,2S,3R,4R,7R,8R,10S,16S,17S,19R,21S)-1,10-dimethoxy-2,4,7,12,12,17,22,22-octamethyl-20,23-dioxahexacyclo[19.2.1.03,19.04,17.07,16.08,13]tetracos-13-ene-6,11-dione (CID 162845455) is (1S,2S,3R,4R,7R,8R,10S,16S,17S,19R,21S)-1,10-dimethoxy-2,4,7,12,12,17,22,22-octamethyl-20,23-dioxahexacyclo[19.2.1.03,19.04,17.07,16.08,13]tetracos-13-ene-6,11-dione.
What is the SMILES notation for (1S,2S,3R,4R,7R,8R,10S,16S,17S,19R,21S)-1,10-dimethoxy-2,4,7,12,12,17,22,22-octamethyl-20,23-dioxahexacyclo[19.2.1.03,19.04,17.07,16.08,13]tetracos-13-ene-6,11-dione?
The canonical SMILES for (1S,2S,3R,4R,7R,8R,10S,16S,17S,19R,21S)-1,10-dimethoxy-2,4,7,12,12,17,22,22-octamethyl-20,23-dioxahexacyclo[19.2.1.03,19.04,17.07,16.08,13]tetracos-13-ene-6,11-dione is CO[C@H]1C[C@@H]2C(=CC[C@@H]3[C@@]2(C)C(=O)C[C@]2(C)[C@@H]4[C@@H](C[C@@]32C)O[C@H]2C[C@](OC)(OC2(C)C)[C@H]4C)C(C)(C)C1=O.
What is the InChIKey of (1S,2S,3R,4R,7R,8R,10S,16S,17S,19R,21S)-1,10-dimethoxy-2,4,7,12,12,17,22,22-octamethyl-20,23-dioxahexacyclo[19.2.1.03,19.04,17.07,16.08,13]tetracos-13-ene-6,11-dione?
The InChIKey is LDOCKUJWZZAFMV-ROCPAOIZSA-N. The full InChI is InChI=1S/C32H48O6/c1-17-25-21(37-24-16-32(17,36-10)38-28(24,4)5)14-29(6)22-12-11-18-19(13-20(35-9)26(34)27(18,2)3)31(22,8)23(33)15-30(25,29)7/h11,17,19-22,24-25H,12-16H2,1-10H3/t17-,19+,20-,21+,22-,24-,25-,29-,30+,31-,32-/m0/s1.
What are the key properties of (1S,2S,3R,4R,7R,8R,10S,16S,17S,19R,21S)-1,10-dimethoxy-2,4,7,12,12,17,22,22-octamethyl-20,23-dioxahexacyclo[19.2.1.03,19.04,17.07,16.08,13]tetracos-13-ene-6,11-dione?
(1S,2S,3R,4R,7R,8R,10S,16S,17S,19R,21S)-1,10-dimethoxy-2,4,7,12,12,17,22,22-octamethyl-20,23-dioxahexacyclo[19.2.1.03,19.04,17.07,16.08,13]tetracos-13-ene-6,11-dione has a molecular weight of 528.73 g/mol, XLogP of 5.52, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,3R,4R,7R,8R,10S,16S,17S,19R,21S)-1,10-dimethoxy-2,4,7,12,12,17,22,22-octamethyl-20,23-dioxahexacyclo[19.2.1.03,19.04,17.07,16.08,13]tetracos-13-ene-6,11-dione is sourced from PubChem (CID 162845455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).