(1S,4S,8R,9R,13S,16S)-9,11-dihydroxy-7,7-dimethyl-17-methylidene-3,10-dioxapentacyclo[14.2.1.01,13.04,12.08,12]nonadecane-2,18-dione

C20H26O6 — CID 127032864

IUPAC(1S,4S,8R,9R,13S,16S)-9,11-dihydroxy-7,7-dimethyl-17-methylidene-3,10-dioxapentacyclo[14.2.1.01,13.04,12.08,12]nonadecane-2,18-dione
SMILESC=C1C(=O)[C@]23C[C@@H]1CC[C@H]2C12C(O)O[C@@H](O)[C@@H]1C(C)(C)CC[C@@H]2OC3=O
InChIInChI=1S/C20H26O6/c1-9-10-4-5-11-19(8-10,14(9)21)16(23)25-12-6-7-18(2,3)13-15(22)26-17(24)20(11,12)13/h10-13,15,17,22,24H,1,4-8H2,2-3H3/t10-,11+,12-,13+,15+,17?,19-,20?/m0/s1
InChIKeyCDHUCTWJQVFJAT-CBAANSRUSA-N
MW362.42 g/mol
LogP1.54
Rot. Bonds

About (1S,4S,8R,9R,13S,16S)-9,11-dihydroxy-7,7-dimethyl-17-methylidene-3,10-dioxapentacyclo[14.2.1.01,13.04,12.08,12]nonadecane-2,18-dione

(1S,4S,8R,9R,13S,16S)-9,11-dihydroxy-7,7-dimethyl-17-methylidene-3,10-dioxapentacyclo[14.2.1.01,13.04,12.08,12]nonadecane-2,18-dione (PubChem CID 127032864) has the molecular formula C20H26O6 and a molecular weight of 362.42 g/mol. Its IUPAC name is (1S,4S,8R,9R,13S,16S)-9,11-dihydroxy-7,7-dimethyl-17-methylidene-3,10-dioxapentacyclo[14.2.1.01,13.04,12.08,12]nonadecane-2,18-dione.

Molecular Properties

Compound Name(1S,4S,8R,9R,13S,16S)-9,11-dihydroxy-7,7-dimethyl-17-methylidene-3,10-dioxapentacyclo[14.2.1.01,13.04,12.08,12]nonadecane-2,18-dione
PubChem CID127032864
Molecular FormulaC20H26O6
Molecular Weight362.42 g/mol
Exact Mass362.17
IUPAC Name(1S,4S,8R,9R,13S,16S)-9,11-dihydroxy-7,7-dimethyl-17-methylidene-3,10-dioxapentacyclo[14.2.1.01,13.04,12.08,12]nonadecane-2,18-dione
SMILESC=C1C(=O)[C@]23C[C@@H]1CC[C@H]2C12C(O)O[C@@H](O)[C@@H]1C(C)(C)CC[C@@H]2OC3=O
InChIInChI=1S/C20H26O6/c1-9-10-4-5-11-19(8-10,14(9)21)16(23)25-12-6-7-18(2,3)13-15(22)26-17(24)20(11,12)13/h10-13,15,17,22,24H,1,4-8H2,2-3H3/t10-,11+,12-,13+,15+,17?,19-,20?/m0/s1
InChIKeyCDHUCTWJQVFJAT-CBAANSRUSA-N
XLogP1.54
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.42
LogP ≤ 51.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (1S,4S,8R,9R,13S,16S)-9,11-dihydroxy-7,7-dimethyl-17-methylidene-3,10-dioxapentacyclo[14.2.1.01,13.04,12.08,12]nonadecane-2,18-dione 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,4S,8R,9R,13S,16S)-9,11-dihydroxy-7,7-dimethyl-17-methylidene-3,10-dioxapentacyclo[14.2.1.01,13.04,12.08,12]nonadecane-2,18-dione?
The IUPAC name of (1S,4S,8R,9R,13S,16S)-9,11-dihydroxy-7,7-dimethyl-17-methylidene-3,10-dioxapentacyclo[14.2.1.01,13.04,12.08,12]nonadecane-2,18-dione (CID 127032864) is (1S,4S,8R,9R,13S,16S)-9,11-dihydroxy-7,7-dimethyl-17-methylidene-3,10-dioxapentacyclo[14.2.1.01,13.04,12.08,12]nonadecane-2,18-dione.
What is the SMILES notation for (1S,4S,8R,9R,13S,16S)-9,11-dihydroxy-7,7-dimethyl-17-methylidene-3,10-dioxapentacyclo[14.2.1.01,13.04,12.08,12]nonadecane-2,18-dione?
The canonical SMILES for (1S,4S,8R,9R,13S,16S)-9,11-dihydroxy-7,7-dimethyl-17-methylidene-3,10-dioxapentacyclo[14.2.1.01,13.04,12.08,12]nonadecane-2,18-dione is C=C1C(=O)[C@]23C[C@@H]1CC[C@H]2C12C(O)O[C@@H](O)[C@@H]1C(C)(C)CC[C@@H]2OC3=O.
What is the InChIKey of (1S,4S,8R,9R,13S,16S)-9,11-dihydroxy-7,7-dimethyl-17-methylidene-3,10-dioxapentacyclo[14.2.1.01,13.04,12.08,12]nonadecane-2,18-dione?
The InChIKey is CDHUCTWJQVFJAT-CBAANSRUSA-N. The full InChI is InChI=1S/C20H26O6/c1-9-10-4-5-11-19(8-10,14(9)21)16(23)25-12-6-7-18(2,3)13-15(22)26-17(24)20(11,12)13/h10-13,15,17,22,24H,1,4-8H2,2-3H3/t10-,11+,12-,13+,15+,17?,19-,20?/m0/s1.
What are the key properties of (1S,4S,8R,9R,13S,16S)-9,11-dihydroxy-7,7-dimethyl-17-methylidene-3,10-dioxapentacyclo[14.2.1.01,13.04,12.08,12]nonadecane-2,18-dione?
(1S,4S,8R,9R,13S,16S)-9,11-dihydroxy-7,7-dimethyl-17-methylidene-3,10-dioxapentacyclo[14.2.1.01,13.04,12.08,12]nonadecane-2,18-dione has a molecular weight of 362.42 g/mol, XLogP of 1.54, 0 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4S,8R,9R,13S,16S)-9,11-dihydroxy-7,7-dimethyl-17-methylidene-3,10-dioxapentacyclo[14.2.1.01,13.04,12.08,12]nonadecane-2,18-dione is sourced from PubChem (CID 127032864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).