(1S,4'R,5'S,6'R,10Z,12Z,14S,15S,16E,19R,21R)-6'-[(2S)-butan-2-yl]-4',7,15-trihydroxy-5',6,10,14,16-pentamethylspiro[2,20-dioxatricyclo[17.3.1.04,9]tricosa-4(9),5,7,10,12,16-hexaene-21,2'-oxane]-3-one

C34H48O7 — CID 163116919

IUPAC(1S,4'R,5'S,6'R,10Z,12Z,14S,15S,16E,19R,21R)-6'-[(2S)-butan-2-yl]-4',7,15-trihydroxy-5',6,10,14,16-pentamethylspiro[2,20-dioxatricyclo[17.3.1.04,9]tricosa-4(9),5,7,10,12,16-hexaene-21,2'-oxane]-3-one
SMILESCC[C@H](C)[C@H]1O[C@@]2(C[C@@H]3C[C@@H](C/C=C(\C)[C@@H](O)[C@@H](C)/C=C\C=C(\C)c4cc(O)c(C)cc4C(=O)O3)O2)C[C@@H](O)[C@@H]1C
InChIInChI=1S/C34H48O7/c1-8-19(2)32-24(7)30(36)18-34(41-32)17-26-15-25(40-34)13-12-22(5)31(37)21(4)11-9-10-20(3)27-16-29(35)23(6)14-28(27)33(38)39-26/h9-12,14,16,19,21,24-26,30-32,35-37H,8,13,15,17-18H2,1-7H3/b11-9-,20-10-,22-12+/t19-,21-,24-,25+,26-,30+,31-,32+,34-/m0/s1
InChIKeyADGGYJHBNFNLOF-WFTWMKBXSA-N
MW568.75 g/mol
LogP6.24
Rot. Bonds2

About (1S,4'R,5'S,6'R,10Z,12Z,14S,15S,16E,19R,21R)-6'-[(2S)-butan-2-yl]-4',7,15-trihydroxy-5',6,10,14,16-pentamethylspiro[2,20-dioxatricyclo[17.3.1.04,9]tricosa-4(9),5,7,10,12,16-hexaene-21,2'-oxane]-3-one

(1S,4'R,5'S,6'R,10Z,12Z,14S,15S,16E,19R,21R)-6'-[(2S)-butan-2-yl]-4',7,15-trihydroxy-5',6,10,14,16-pentamethylspiro[2,20-dioxatricyclo[17.3.1.04,9]tricosa-4(9),5,7,10,12,16-hexaene-21,2'-oxane]-3-one (PubChem CID 163116919) has the molecular formula C34H48O7 and a molecular weight of 568.75 g/mol. Its IUPAC name is (1S,4'R,5'S,6'R,10Z,12Z,14S,15S,16E,19R,21R)-6'-[(2S)-butan-2-yl]-4',7,15-trihydroxy-5',6,10,14,16-pentamethylspiro[2,20-dioxatricyclo[17.3.1.04,9]tricosa-4(9),5,7,10,12,16-hexaene-21,2'-oxane]-3-one.

Molecular Properties

Compound Name(1S,4'R,5'S,6'R,10Z,12Z,14S,15S,16E,19R,21R)-6'-[(2S)-butan-2-yl]-4',7,15-trihydroxy-5',6,10,14,16-pentamethylspiro[2,20-dioxatricyclo[17.3.1.04,9]tricosa-4(9),5,7,10,12,16-hexaene-21,2'-oxane]-3-one
PubChem CID163116919
Molecular FormulaC34H48O7
Molecular Weight568.75 g/mol
Exact Mass568.34
IUPAC Name(1S,4'R,5'S,6'R,10Z,12Z,14S,15S,16E,19R,21R)-6'-[(2S)-butan-2-yl]-4',7,15-trihydroxy-5',6,10,14,16-pentamethylspiro[2,20-dioxatricyclo[17.3.1.04,9]tricosa-4(9),5,7,10,12,16-hexaene-21,2'-oxane]-3-one
SMILESCC[C@H](C)[C@H]1O[C@@]2(C[C@@H]3C[C@@H](C/C=C(\C)[C@@H](O)[C@@H](C)/C=C\C=C(\C)c4cc(O)c(C)cc4C(=O)O3)O2)C[C@@H](O)[C@@H]1C
InChIInChI=1S/C34H48O7/c1-8-19(2)32-24(7)30(36)18-34(41-32)17-26-15-25(40-34)13-12-22(5)31(37)21(4)11-9-10-20(3)27-16-29(35)23(6)14-28(27)33(38)39-26/h9-12,14,16,19,21,24-26,30-32,35-37H,8,13,15,17-18H2,1-7H3/b11-9-,20-10-,22-12+/t19-,21-,24-,25+,26-,30+,31-,32+,34-/m0/s1
InChIKeyADGGYJHBNFNLOF-WFTWMKBXSA-N
XLogP6.24
TPSA105.45 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.75
LogP ≤ 56.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (1S,4'R,5'S,6'R,10Z,12Z,14S,15S,16E,19R,21R)-6'-[(2S)-butan-2-yl]-4',7,15-trihydroxy-5',6,10,14,16-pentamethylspiro[2,20-dioxatricyclo[17.3.1.04,9]tricosa-4(9),5,7,10,12,16-hexaene-21,2'-oxane]-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,4'R,5'S,6'R,10Z,12Z,14S,15S,16E,19R,21R)-6'-[(2S)-butan-2-yl]-4',7,15-trihydroxy-5',6,10,14,16-pentamethylspiro[2,20-dioxatricyclo[17.3.1.04,9]tricosa-4(9),5,7,10,12,16-hexaene-21,2'-oxane]-3-one?
The IUPAC name of (1S,4'R,5'S,6'R,10Z,12Z,14S,15S,16E,19R,21R)-6'-[(2S)-butan-2-yl]-4',7,15-trihydroxy-5',6,10,14,16-pentamethylspiro[2,20-dioxatricyclo[17.3.1.04,9]tricosa-4(9),5,7,10,12,16-hexaene-21,2'-oxane]-3-one (CID 163116919) is (1S,4'R,5'S,6'R,10Z,12Z,14S,15S,16E,19R,21R)-6'-[(2S)-butan-2-yl]-4',7,15-trihydroxy-5',6,10,14,16-pentamethylspiro[2,20-dioxatricyclo[17.3.1.04,9]tricosa-4(9),5,7,10,12,16-hexaene-21,2'-oxane]-3-one.
What is the SMILES notation for (1S,4'R,5'S,6'R,10Z,12Z,14S,15S,16E,19R,21R)-6'-[(2S)-butan-2-yl]-4',7,15-trihydroxy-5',6,10,14,16-pentamethylspiro[2,20-dioxatricyclo[17.3.1.04,9]tricosa-4(9),5,7,10,12,16-hexaene-21,2'-oxane]-3-one?
The canonical SMILES for (1S,4'R,5'S,6'R,10Z,12Z,14S,15S,16E,19R,21R)-6'-[(2S)-butan-2-yl]-4',7,15-trihydroxy-5',6,10,14,16-pentamethylspiro[2,20-dioxatricyclo[17.3.1.04,9]tricosa-4(9),5,7,10,12,16-hexaene-21,2'-oxane]-3-one is CC[C@H](C)[C@H]1O[C@@]2(C[C@@H]3C[C@@H](C/C=C(\C)[C@@H](O)[C@@H](C)/C=C\C=C(\C)c4cc(O)c(C)cc4C(=O)O3)O2)C[C@@H](O)[C@@H]1C.
What is the InChIKey of (1S,4'R,5'S,6'R,10Z,12Z,14S,15S,16E,19R,21R)-6'-[(2S)-butan-2-yl]-4',7,15-trihydroxy-5',6,10,14,16-pentamethylspiro[2,20-dioxatricyclo[17.3.1.04,9]tricosa-4(9),5,7,10,12,16-hexaene-21,2'-oxane]-3-one?
The InChIKey is ADGGYJHBNFNLOF-WFTWMKBXSA-N. The full InChI is InChI=1S/C34H48O7/c1-8-19(2)32-24(7)30(36)18-34(41-32)17-26-15-25(40-34)13-12-22(5)31(37)21(4)11-9-10-20(3)27-16-29(35)23(6)14-28(27)33(38)39-26/h9-12,14,16,19,21,24-26,30-32,35-37H,8,13,15,17-18H2,1-7H3/b11-9-,20-10-,22-12+/t19-,21-,24-,25+,26-,30+,31-,32+,34-/m0/s1.
What are the key properties of (1S,4'R,5'S,6'R,10Z,12Z,14S,15S,16E,19R,21R)-6'-[(2S)-butan-2-yl]-4',7,15-trihydroxy-5',6,10,14,16-pentamethylspiro[2,20-dioxatricyclo[17.3.1.04,9]tricosa-4(9),5,7,10,12,16-hexaene-21,2'-oxane]-3-one?
(1S,4'R,5'S,6'R,10Z,12Z,14S,15S,16E,19R,21R)-6'-[(2S)-butan-2-yl]-4',7,15-trihydroxy-5',6,10,14,16-pentamethylspiro[2,20-dioxatricyclo[17.3.1.04,9]tricosa-4(9),5,7,10,12,16-hexaene-21,2'-oxane]-3-one has a molecular weight of 568.75 g/mol, XLogP of 6.24, 2 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4'R,5'S,6'R,10Z,12Z,14S,15S,16E,19R,21R)-6'-[(2S)-butan-2-yl]-4',7,15-trihydroxy-5',6,10,14,16-pentamethylspiro[2,20-dioxatricyclo[17.3.1.04,9]tricosa-4(9),5,7,10,12,16-hexaene-21,2'-oxane]-3-one is sourced from PubChem (CID 163116919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).