(3S,7S,10R,12S,16R)-3-[(E)-but-2-en-2-yl]-7,11-dihydroxy-8,8,10,12,16-pentamethyl-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione

C24H40O6 — CID 89425069

IUPAC(3S,7S,10R,12S,16R)-3-[(E)-but-2-en-2-yl]-7,11-dihydroxy-8,8,10,12,16-pentamethyl-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione
SMILESC/C=C(\C)[C@@H]1CC2O[C@]2(C)CCC[C@H](C)C(O)[C@@H](C)C(=O)C(C)(C)[C@@H](O)CC(=O)O1
InChIInChI=1S/C24H40O6/c1-8-14(2)17-12-19-24(7,30-19)11-9-10-15(3)21(27)16(4)22(28)23(5,6)18(25)13-20(26)29-17/h8,15-19,21,25,27H,9-13H2,1-7H3/b14-8+/t15-,16+,17-,18-,19?,21?,24+/m0/s1
InChIKeyLIMDPEZJGDUBNW-SYEDJVPSSA-N
MW424.58 g/mol
LogP3.58
Rot. Bonds1

About (3S,7S,10R,12S,16R)-3-[(E)-but-2-en-2-yl]-7,11-dihydroxy-8,8,10,12,16-pentamethyl-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione

(3S,7S,10R,12S,16R)-3-[(E)-but-2-en-2-yl]-7,11-dihydroxy-8,8,10,12,16-pentamethyl-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione (PubChem CID 89425069) has the molecular formula C24H40O6 and a molecular weight of 424.58 g/mol. Its IUPAC name is (3S,7S,10R,12S,16R)-3-[(E)-but-2-en-2-yl]-7,11-dihydroxy-8,8,10,12,16-pentamethyl-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione.

Molecular Properties

Compound Name(3S,7S,10R,12S,16R)-3-[(E)-but-2-en-2-yl]-7,11-dihydroxy-8,8,10,12,16-pentamethyl-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione
PubChem CID89425069
Molecular FormulaC24H40O6
Molecular Weight424.58 g/mol
Exact Mass424.28
IUPAC Name(3S,7S,10R,12S,16R)-3-[(E)-but-2-en-2-yl]-7,11-dihydroxy-8,8,10,12,16-pentamethyl-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione
SMILESC/C=C(\C)[C@@H]1CC2O[C@]2(C)CCC[C@H](C)C(O)[C@@H](C)C(=O)C(C)(C)[C@@H](O)CC(=O)O1
InChIInChI=1S/C24H40O6/c1-8-14(2)17-12-19-24(7,30-19)11-9-10-15(3)21(27)16(4)22(28)23(5,6)18(25)13-20(26)29-17/h8,15-19,21,25,27H,9-13H2,1-7H3/b14-8+/t15-,16+,17-,18-,19?,21?,24+/m0/s1
InChIKeyLIMDPEZJGDUBNW-SYEDJVPSSA-N
XLogP3.58
TPSA96.36 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.58
LogP ≤ 53.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3S,7S,10R,12S,16R)-3-[(E)-but-2-en-2-yl]-7,11-dihydroxy-8,8,10,12,16-pentamethyl-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione?
The IUPAC name of (3S,7S,10R,12S,16R)-3-[(E)-but-2-en-2-yl]-7,11-dihydroxy-8,8,10,12,16-pentamethyl-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione (CID 89425069) is (3S,7S,10R,12S,16R)-3-[(E)-but-2-en-2-yl]-7,11-dihydroxy-8,8,10,12,16-pentamethyl-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione.
What is the SMILES notation for (3S,7S,10R,12S,16R)-3-[(E)-but-2-en-2-yl]-7,11-dihydroxy-8,8,10,12,16-pentamethyl-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione?
The canonical SMILES for (3S,7S,10R,12S,16R)-3-[(E)-but-2-en-2-yl]-7,11-dihydroxy-8,8,10,12,16-pentamethyl-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione is C/C=C(\C)[C@@H]1CC2O[C@]2(C)CCC[C@H](C)C(O)[C@@H](C)C(=O)C(C)(C)[C@@H](O)CC(=O)O1.
What is the InChIKey of (3S,7S,10R,12S,16R)-3-[(E)-but-2-en-2-yl]-7,11-dihydroxy-8,8,10,12,16-pentamethyl-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione?
The InChIKey is LIMDPEZJGDUBNW-SYEDJVPSSA-N. The full InChI is InChI=1S/C24H40O6/c1-8-14(2)17-12-19-24(7,30-19)11-9-10-15(3)21(27)16(4)22(28)23(5,6)18(25)13-20(26)29-17/h8,15-19,21,25,27H,9-13H2,1-7H3/b14-8+/t15-,16+,17-,18-,19?,21?,24+/m0/s1.
What are the key properties of (3S,7S,10R,12S,16R)-3-[(E)-but-2-en-2-yl]-7,11-dihydroxy-8,8,10,12,16-pentamethyl-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione?
(3S,7S,10R,12S,16R)-3-[(E)-but-2-en-2-yl]-7,11-dihydroxy-8,8,10,12,16-pentamethyl-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione has a molecular weight of 424.58 g/mol, XLogP of 3.58, 1 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,7S,10R,12S,16R)-3-[(E)-but-2-en-2-yl]-7,11-dihydroxy-8,8,10,12,16-pentamethyl-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione is sourced from PubChem (CID 89425069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).