(1S,3'R,4R,5'S,6'S,7R,9S,10E,12E,14R,16E,19R,21S)-6'-[(E)-but-2-en-2-yl]-3',8,9-trihydroxy-7-methoxy-5',6,10,14,16-pentamethylspiro[2,20-dioxatricyclo[17.3.1.04,9]tricosa-5,10,12,16-tetraene-21,2'-oxane]-3-one

C35H52O8 — CID 10793705

IUPAC(1S,3'R,4R,5'S,6'S,7R,9S,10E,12E,14R,16E,19R,21S)-6'-[(E)-but-2-en-2-yl]-3',8,9-trihydroxy-7-methoxy-5',6,10,14,16-pentamethylspiro[2,20-dioxatricyclo[17.3.1.04,9]tricosa-5,10,12,16-tetraene-21,2'-oxane]-3-one
SMILESC/C=C(\C)[C@H]1O[C@@]2(C[C@@H]3C[C@@H](C/C=C(\C)C[C@@H](C)/C=C/C=C(\C)[C@]4(O)C(O)[C@H](OC)C(C)=C[C@H]4C(=O)O3)O2)[C@H](O)C[C@@H]1C
InChIInChI=1S/C35H52O8/c1-9-22(4)30-24(6)17-29(36)34(43-30)19-27-18-26(42-34)14-13-21(3)15-20(2)11-10-12-25(7)35(39)28(33(38)41-27)16-23(5)31(40-8)32(35)37/h9-13,16,20,24,26-32,36-37,39H,14-15,17-19H2,1-8H3/b11-10+,21-13+,22-9+,25-12+/t20-,24-,26+,27-,28-,29+,30+,31+,32?,34-,35+/m0/s1
InChIKeyAZADTSXNOSADFV-FUQSXLORSA-N
MW600.79 g/mol
LogP5.09
Rot. Bonds2

About (1S,3'R,4R,5'S,6'S,7R,9S,10E,12E,14R,16E,19R,21S)-6'-[(E)-but-2-en-2-yl]-3',8,9-trihydroxy-7-methoxy-5',6,10,14,16-pentamethylspiro[2,20-dioxatricyclo[17.3.1.04,9]tricosa-5,10,12,16-tetraene-21,2'-oxane]-3-one

(1S,3'R,4R,5'S,6'S,7R,9S,10E,12E,14R,16E,19R,21S)-6'-[(E)-but-2-en-2-yl]-3',8,9-trihydroxy-7-methoxy-5',6,10,14,16-pentamethylspiro[2,20-dioxatricyclo[17.3.1.04,9]tricosa-5,10,12,16-tetraene-21,2'-oxane]-3-one (PubChem CID 10793705) has the molecular formula C35H52O8 and a molecular weight of 600.79 g/mol. Its IUPAC name is (1S,3'R,4R,5'S,6'S,7R,9S,10E,12E,14R,16E,19R,21S)-6'-[(E)-but-2-en-2-yl]-3',8,9-trihydroxy-7-methoxy-5',6,10,14,16-pentamethylspiro[2,20-dioxatricyclo[17.3.1.04,9]tricosa-5,10,12,16-tetraene-21,2'-oxane]-3-one.

Molecular Properties

Compound Name(1S,3'R,4R,5'S,6'S,7R,9S,10E,12E,14R,16E,19R,21S)-6'-[(E)-but-2-en-2-yl]-3',8,9-trihydroxy-7-methoxy-5',6,10,14,16-pentamethylspiro[2,20-dioxatricyclo[17.3.1.04,9]tricosa-5,10,12,16-tetraene-21,2'-oxane]-3-one
PubChem CID10793705
Molecular FormulaC35H52O8
Molecular Weight600.79 g/mol
Exact Mass600.37
IUPAC Name(1S,3'R,4R,5'S,6'S,7R,9S,10E,12E,14R,16E,19R,21S)-6'-[(E)-but-2-en-2-yl]-3',8,9-trihydroxy-7-methoxy-5',6,10,14,16-pentamethylspiro[2,20-dioxatricyclo[17.3.1.04,9]tricosa-5,10,12,16-tetraene-21,2'-oxane]-3-one
SMILESC/C=C(\C)[C@H]1O[C@@]2(C[C@@H]3C[C@@H](C/C=C(\C)C[C@@H](C)/C=C/C=C(\C)[C@]4(O)C(O)[C@H](OC)C(C)=C[C@H]4C(=O)O3)O2)[C@H](O)C[C@@H]1C
InChIInChI=1S/C35H52O8/c1-9-22(4)30-24(6)17-29(36)34(43-30)19-27-18-26(42-34)14-13-21(3)15-20(2)11-10-12-25(7)35(39)28(33(38)41-27)16-23(5)31(40-8)32(35)37/h9-13,16,20,24,26-32,36-37,39H,14-15,17-19H2,1-8H3/b11-10+,21-13+,22-9+,25-12+/t20-,24-,26+,27-,28-,29+,30+,31+,32?,34-,35+/m0/s1
InChIKeyAZADTSXNOSADFV-FUQSXLORSA-N
XLogP5.09
TPSA114.68 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500600.79
LogP ≤ 55.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (1S,3'R,4R,5'S,6'S,7R,9S,10E,12E,14R,16E,19R,21S)-6'-[(E)-but-2-en-2-yl]-3',8,9-trihydroxy-7-methoxy-5',6,10,14,16-pentamethylspiro[2,20-dioxatricyclo[17.3.1.04,9]tricosa-5,10,12,16-tetraene-21,2'-oxane]-3-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (1S,3'R,4R,5'S,6'S,7R,9S,10E,12E,14R,16E,19R,21S)-6'-[(E)-but-2-en-2-yl]-3',8,9-trihydroxy-7-methoxy-5',6,10,14,16-pentamethylspiro[2,20-dioxatricyclo[17.3.1.04,9]tricosa-5,10,12,16-tetraene-21,2'-oxane]-3-one?
The IUPAC name of (1S,3'R,4R,5'S,6'S,7R,9S,10E,12E,14R,16E,19R,21S)-6'-[(E)-but-2-en-2-yl]-3',8,9-trihydroxy-7-methoxy-5',6,10,14,16-pentamethylspiro[2,20-dioxatricyclo[17.3.1.04,9]tricosa-5,10,12,16-tetraene-21,2'-oxane]-3-one (CID 10793705) is (1S,3'R,4R,5'S,6'S,7R,9S,10E,12E,14R,16E,19R,21S)-6'-[(E)-but-2-en-2-yl]-3',8,9-trihydroxy-7-methoxy-5',6,10,14,16-pentamethylspiro[2,20-dioxatricyclo[17.3.1.04,9]tricosa-5,10,12,16-tetraene-21,2'-oxane]-3-one.
What is the SMILES notation for (1S,3'R,4R,5'S,6'S,7R,9S,10E,12E,14R,16E,19R,21S)-6'-[(E)-but-2-en-2-yl]-3',8,9-trihydroxy-7-methoxy-5',6,10,14,16-pentamethylspiro[2,20-dioxatricyclo[17.3.1.04,9]tricosa-5,10,12,16-tetraene-21,2'-oxane]-3-one?
The canonical SMILES for (1S,3'R,4R,5'S,6'S,7R,9S,10E,12E,14R,16E,19R,21S)-6'-[(E)-but-2-en-2-yl]-3',8,9-trihydroxy-7-methoxy-5',6,10,14,16-pentamethylspiro[2,20-dioxatricyclo[17.3.1.04,9]tricosa-5,10,12,16-tetraene-21,2'-oxane]-3-one is C/C=C(\C)[C@H]1O[C@@]2(C[C@@H]3C[C@@H](C/C=C(\C)C[C@@H](C)/C=C/C=C(\C)[C@]4(O)C(O)[C@H](OC)C(C)=C[C@H]4C(=O)O3)O2)[C@H](O)C[C@@H]1C.
What is the InChIKey of (1S,3'R,4R,5'S,6'S,7R,9S,10E,12E,14R,16E,19R,21S)-6'-[(E)-but-2-en-2-yl]-3',8,9-trihydroxy-7-methoxy-5',6,10,14,16-pentamethylspiro[2,20-dioxatricyclo[17.3.1.04,9]tricosa-5,10,12,16-tetraene-21,2'-oxane]-3-one?
The InChIKey is AZADTSXNOSADFV-FUQSXLORSA-N. The full InChI is InChI=1S/C35H52O8/c1-9-22(4)30-24(6)17-29(36)34(43-30)19-27-18-26(42-34)14-13-21(3)15-20(2)11-10-12-25(7)35(39)28(33(38)41-27)16-23(5)31(40-8)32(35)37/h9-13,16,20,24,26-32,36-37,39H,14-15,17-19H2,1-8H3/b11-10+,21-13+,22-9+,25-12+/t20-,24-,26+,27-,28-,29+,30+,31+,32?,34-,35+/m0/s1.
What are the key properties of (1S,3'R,4R,5'S,6'S,7R,9S,10E,12E,14R,16E,19R,21S)-6'-[(E)-but-2-en-2-yl]-3',8,9-trihydroxy-7-methoxy-5',6,10,14,16-pentamethylspiro[2,20-dioxatricyclo[17.3.1.04,9]tricosa-5,10,12,16-tetraene-21,2'-oxane]-3-one?
(1S,3'R,4R,5'S,6'S,7R,9S,10E,12E,14R,16E,19R,21S)-6'-[(E)-but-2-en-2-yl]-3',8,9-trihydroxy-7-methoxy-5',6,10,14,16-pentamethylspiro[2,20-dioxatricyclo[17.3.1.04,9]tricosa-5,10,12,16-tetraene-21,2'-oxane]-3-one has a molecular weight of 600.79 g/mol, XLogP of 5.09, 2 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3'R,4R,5'S,6'S,7R,9S,10E,12E,14R,16E,19R,21S)-6'-[(E)-but-2-en-2-yl]-3',8,9-trihydroxy-7-methoxy-5',6,10,14,16-pentamethylspiro[2,20-dioxatricyclo[17.3.1.04,9]tricosa-5,10,12,16-tetraene-21,2'-oxane]-3-one is sourced from PubChem (CID 10793705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).