(1S,2R,3E,6S,7R,10Z,12R,13S,14E,17S)-1,2,13-trihydroxy-7-(4-hydroxy-3-methylpentyl)-2,6,11,12-tetramethyl-19-methylidene-8,21-dioxabicyclo[15.3.1]henicosa-3,10,14-trien-9-one

C30H48O7 — CID 23656636

IUPAC(1S,2R,3E,6S,7R,10Z,12R,13S,14E,17S)-1,2,13-trihydroxy-7-(4-hydroxy-3-methylpentyl)-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](CCC(C)C(C)O)[C@@H](C)C/C=C/[C@@](C)(O)[C@](O)(C1)O2
InChIInChI=1S/C30H48O7/c1-19-16-25-11-8-12-26(32)23(5)22(4)17-28(33)36-27(14-13-20(2)24(6)31)21(3)10-9-15-29(7,34)30(35,18-19)37-25/h8-9,12,15,17,20-21,23-27,31-32,34-35H,1,10-11,13-14,16,18H2,2-7H3/b12-8+,15-9+,22-17-/t20?,21-,23+,24?,25-,26-,27+,29+,30-/m0/s1
InChIKeyBTUZAAZFJXYEDV-YFXWCLLRSA-N
MW520.71 g/mol
LogP4.36
Rot. Bonds4

About (1S,2R,3E,6S,7R,10Z,12R,13S,14E,17S)-1,2,13-trihydroxy-7-(4-hydroxy-3-methylpentyl)-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-(4-hydroxy-3-methylpentyl)-2,6,11,12-tetramethyl-19-methylidene-8,21-dioxabicyclo[15.3.1]henicosa-3,10,14-trien-9-one (PubChem CID 23656636) has the molecular formula C30H48O7 and a molecular weight of 520.71 g/mol. Its IUPAC name is (1S,2R,3E,6S,7R,10Z,12R,13S,14E,17S)-1,2,13-trihydroxy-7-(4-hydroxy-3-methylpentyl)-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-(4-hydroxy-3-methylpentyl)-2,6,11,12-tetramethyl-19-methylidene-8,21-dioxabicyclo[15.3.1]henicosa-3,10,14-trien-9-one
PubChem CID23656636
Molecular FormulaC30H48O7
Molecular Weight520.71 g/mol
Exact Mass520.34
IUPAC Name(1S,2R,3E,6S,7R,10Z,12R,13S,14E,17S)-1,2,13-trihydroxy-7-(4-hydroxy-3-methylpentyl)-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](CCC(C)C(C)O)[C@@H](C)C/C=C/[C@@](C)(O)[C@](O)(C1)O2
InChIInChI=1S/C30H48O7/c1-19-16-25-11-8-12-26(32)23(5)22(4)17-28(33)36-27(14-13-20(2)24(6)31)21(3)10-9-15-29(7,34)30(35,18-19)37-25/h8-9,12,15,17,20-21,23-27,31-32,34-35H,1,10-11,13-14,16,18H2,2-7H3/b12-8+,15-9+,22-17-/t20?,21-,23+,24?,25-,26-,27+,29+,30-/m0/s1
InChIKeyBTUZAAZFJXYEDV-YFXWCLLRSA-N
XLogP4.36
TPSA116.45 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.71
LogP ≤ 54.36
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-(4-hydroxy-3-methylpentyl)-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-(4-hydroxy-3-methylpentyl)-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-(4-hydroxy-3-methylpentyl)-2,6,11,12-tetramethyl-19-methylidene-8,21-dioxabicyclo[15.3.1]henicosa-3,10,14-trien-9-one (CID 23656636) is (1S,2R,3E,6S,7R,10Z,12R,13S,14E,17S)-1,2,13-trihydroxy-7-(4-hydroxy-3-methylpentyl)-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-(4-hydroxy-3-methylpentyl)-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-(4-hydroxy-3-methylpentyl)-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](CCC(C)C(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-(4-hydroxy-3-methylpentyl)-2,6,11,12-tetramethyl-19-methylidene-8,21-dioxabicyclo[15.3.1]henicosa-3,10,14-trien-9-one?
The InChIKey is BTUZAAZFJXYEDV-YFXWCLLRSA-N. The full InChI is InChI=1S/C30H48O7/c1-19-16-25-11-8-12-26(32)23(5)22(4)17-28(33)36-27(14-13-20(2)24(6)31)21(3)10-9-15-29(7,34)30(35,18-19)37-25/h8-9,12,15,17,20-21,23-27,31-32,34-35H,1,10-11,13-14,16,18H2,2-7H3/b12-8+,15-9+,22-17-/t20?,21-,23+,24?,25-,26-,27+,29+,30-/m0/s1.
What are the key properties of (1S,2R,3E,6S,7R,10Z,12R,13S,14E,17S)-1,2,13-trihydroxy-7-(4-hydroxy-3-methylpentyl)-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-(4-hydroxy-3-methylpentyl)-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 520.71 g/mol, XLogP of 4.36, 4 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-(4-hydroxy-3-methylpentyl)-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 23656636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).