(1S,2R,3E,6S,7R,10Z,12R,13S,14E,17S)-1,2,13-trihydroxy-7-[(2S,3S)-3-hydroxy-2-methylbutyl]-2,6,11,12-tetramethyl-19-methylidene-8,21-dioxabicyclo[15.3.1]henicosa-3,10,14-trien-9-one

C29H46O7 — CID 16723501

IUPAC(1S,2R,3E,6S,7R,10Z,12R,13S,14E,17S)-1,2,13-trihydroxy-7-[(2S,3S)-3-hydroxy-2-methylbutyl]-2,6,11,12-tetramethyl-19-methylidene-8,21-dioxabicyclo[15.3.1]henicosa-3,10,14-trien-9-one
SMILESC=C1C[C@@H]2C/C=C/[C@H](O)[C@H](C)/C(C)=C\C(=O)O[C@H](C[C@H](C)[C@H](C)O)[C@@H](C)C/C=C/[C@@](C)(O)[C@](O)(C1)O2
InChIInChI=1S/C29H46O7/c1-18-14-24-11-8-12-25(31)22(5)20(3)16-27(32)35-26(15-21(4)23(6)30)19(2)10-9-13-28(7,33)29(34,17-18)36-24/h8-9,12-13,16,19,21-26,30-31,33-34H,1,10-11,14-15,17H2,2-7H3/b12-8+,13-9+,20-16-/t19-,21-,22+,23-,24-,25-,26+,28+,29-/m0/s1
InChIKeyLZLQZSMXUGFMJF-OMEQKXGASA-N
MW506.68 g/mol
LogP3.97
Rot. Bonds3

About (1S,2R,3E,6S,7R,10Z,12R,13S,14E,17S)-1,2,13-trihydroxy-7-[(2S,3S)-3-hydroxy-2-methylbutyl]-2,6,11,12-tetramethyl-19-methylidene-8,21-dioxabicyclo[15.3.1]henicosa-3,10,14-trien-9-one

(1S,2R,3E,6S,7R,10Z,12R,13S,14E,17S)-1,2,13-trihydroxy-7-[(2S,3S)-3-hydroxy-2-methylbutyl]-2,6,11,12-tetramethyl-19-methylidene-8,21-dioxabicyclo[15.3.1]henicosa-3,10,14-trien-9-one (PubChem CID 16723501) has the molecular formula C29H46O7 and a molecular weight of 506.68 g/mol. Its IUPAC name is (1S,2R,3E,6S,7R,10Z,12R,13S,14E,17S)-1,2,13-trihydroxy-7-[(2S,3S)-3-hydroxy-2-methylbutyl]-2,6,11,12-tetramethyl-19-methylidene-8,21-dioxabicyclo[15.3.1]henicosa-3,10,14-trien-9-one.

Molecular Properties

Compound Name(1S,2R,3E,6S,7R,10Z,12R,13S,14E,17S)-1,2,13-trihydroxy-7-[(2S,3S)-3-hydroxy-2-methylbutyl]-2,6,11,12-tetramethyl-19-methylidene-8,21-dioxabicyclo[15.3.1]henicosa-3,10,14-trien-9-one
PubChem CID16723501
Molecular FormulaC29H46O7
Molecular Weight506.68 g/mol
Exact Mass506.32
IUPAC Name(1S,2R,3E,6S,7R,10Z,12R,13S,14E,17S)-1,2,13-trihydroxy-7-[(2S,3S)-3-hydroxy-2-methylbutyl]-2,6,11,12-tetramethyl-19-methylidene-8,21-dioxabicyclo[15.3.1]henicosa-3,10,14-trien-9-one
SMILESC=C1C[C@@H]2C/C=C/[C@H](O)[C@H](C)/C(C)=C\C(=O)O[C@H](C[C@H](C)[C@H](C)O)[C@@H](C)C/C=C/[C@@](C)(O)[C@](O)(C1)O2
InChIInChI=1S/C29H46O7/c1-18-14-24-11-8-12-25(31)22(5)20(3)16-27(32)35-26(15-21(4)23(6)30)19(2)10-9-13-28(7,33)29(34,17-18)36-24/h8-9,12-13,16,19,21-26,30-31,33-34H,1,10-11,14-15,17H2,2-7H3/b12-8+,13-9+,20-16-/t19-,21-,22+,23-,24-,25-,26+,28+,29-/m0/s1
InChIKeyLZLQZSMXUGFMJF-OMEQKXGASA-N
XLogP3.97
TPSA116.45 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.68
LogP ≤ 53.97
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (1S,2R,3E,6S,7R,10Z,12R,13S,14E,17S)-1,2,13-trihydroxy-7-[(2S,3S)-3-hydroxy-2-methylbutyl]-2,6,11,12-tetramethyl-19-methylidene-8,21-dioxabicyclo[15.3.1]henicosa-3,10,14-trien-9-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,2R,3E,6S,7R,10Z,12R,13S,14E,17S)-1,2,13-trihydroxy-7-[(2S,3S)-3-hydroxy-2-methylbutyl]-2,6,11,12-tetramethyl-19-methylidene-8,21-dioxabicyclo[15.3.1]henicosa-3,10,14-trien-9-one?
The IUPAC name of (1S,2R,3E,6S,7R,10Z,12R,13S,14E,17S)-1,2,13-trihydroxy-7-[(2S,3S)-3-hydroxy-2-methylbutyl]-2,6,11,12-tetramethyl-19-methylidene-8,21-dioxabicyclo[15.3.1]henicosa-3,10,14-trien-9-one (CID 16723501) is (1S,2R,3E,6S,7R,10Z,12R,13S,14E,17S)-1,2,13-trihydroxy-7-[(2S,3S)-3-hydroxy-2-methylbutyl]-2,6,11,12-tetramethyl-19-methylidene-8,21-dioxabicyclo[15.3.1]henicosa-3,10,14-trien-9-one.
What is the SMILES notation for (1S,2R,3E,6S,7R,10Z,12R,13S,14E,17S)-1,2,13-trihydroxy-7-[(2S,3S)-3-hydroxy-2-methylbutyl]-2,6,11,12-tetramethyl-19-methylidene-8,21-dioxabicyclo[15.3.1]henicosa-3,10,14-trien-9-one?
The canonical SMILES for (1S,2R,3E,6S,7R,10Z,12R,13S,14E,17S)-1,2,13-trihydroxy-7-[(2S,3S)-3-hydroxy-2-methylbutyl]-2,6,11,12-tetramethyl-19-methylidene-8,21-dioxabicyclo[15.3.1]henicosa-3,10,14-trien-9-one is C=C1C[C@@H]2C/C=C/[C@H](O)[C@H](C)/C(C)=C\C(=O)O[C@H](C[C@H](C)[C@H](C)O)[C@@H](C)C/C=C/[C@@](C)(O)[C@](O)(C1)O2.
What is the InChIKey of (1S,2R,3E,6S,7R,10Z,12R,13S,14E,17S)-1,2,13-trihydroxy-7-[(2S,3S)-3-hydroxy-2-methylbutyl]-2,6,11,12-tetramethyl-19-methylidene-8,21-dioxabicyclo[15.3.1]henicosa-3,10,14-trien-9-one?
The InChIKey is LZLQZSMXUGFMJF-OMEQKXGASA-N. The full InChI is InChI=1S/C29H46O7/c1-18-14-24-11-8-12-25(31)22(5)20(3)16-27(32)35-26(15-21(4)23(6)30)19(2)10-9-13-28(7,33)29(34,17-18)36-24/h8-9,12-13,16,19,21-26,30-31,33-34H,1,10-11,14-15,17H2,2-7H3/b12-8+,13-9+,20-16-/t19-,21-,22+,23-,24-,25-,26+,28+,29-/m0/s1.
What are the key properties of (1S,2R,3E,6S,7R,10Z,12R,13S,14E,17S)-1,2,13-trihydroxy-7-[(2S,3S)-3-hydroxy-2-methylbutyl]-2,6,11,12-tetramethyl-19-methylidene-8,21-dioxabicyclo[15.3.1]henicosa-3,10,14-trien-9-one?
(1S,2R,3E,6S,7R,10Z,12R,13S,14E,17S)-1,2,13-trihydroxy-7-[(2S,3S)-3-hydroxy-2-methylbutyl]-2,6,11,12-tetramethyl-19-methylidene-8,21-dioxabicyclo[15.3.1]henicosa-3,10,14-trien-9-one has a molecular weight of 506.68 g/mol, XLogP of 3.97, 3 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,3E,6S,7R,10Z,12R,13S,14E,17S)-1,2,13-trihydroxy-7-[(2S,3S)-3-hydroxy-2-methylbutyl]-2,6,11,12-tetramethyl-19-methylidene-8,21-dioxabicyclo[15.3.1]henicosa-3,10,14-trien-9-one is sourced from PubChem (CID 16723501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).