(1R,4R,6S,8S,11R,12R,13S)-6,11,17-trihydroxy-8,16-dimethyl-14-oxapentacyclo[11.2.2.19,12.01,11.04,10]octadec-9-ene-15,18-dione

C19H24O6 — CID 155512796

IUPAC(1R,4R,6S,8S,11R,12R,13S)-6,11,17-trihydroxy-8,16-dimethyl-14-oxapentacyclo[11.2.2.19,12.01,11.04,10]octadec-9-ene-15,18-dione
SMILESCC1C(O)[C@H]2OC(=O)[C@]13CC[C@@H]1C[C@@H](O)C[C@H](C)C4=C1[C@]3(O)[C@@H]2C4=O
InChIInChI=1S/C19H24O6/c1-7-5-10(20)6-9-3-4-18-8(2)14(21)16(25-17(18)23)13-15(22)11(7)12(9)19(13,18)24/h7-10,13-14,16,20-21,24H,3-6H2,1-2H3/t7-,8?,9+,10-,13+,14?,16-,18-,19-/m0/s1
InChIKeyZEBWWESZYGBABN-ZKYGVUPESA-N
MW348.40 g/mol
LogP0.34
Rot. Bonds

About (1R,4R,6S,8S,11R,12R,13S)-6,11,17-trihydroxy-8,16-dimethyl-14-oxapentacyclo[11.2.2.19,12.01,11.04,10]octadec-9-ene-15,18-dione

(1R,4R,6S,8S,11R,12R,13S)-6,11,17-trihydroxy-8,16-dimethyl-14-oxapentacyclo[11.2.2.19,12.01,11.04,10]octadec-9-ene-15,18-dione (PubChem CID 155512796) has the molecular formula C19H24O6 and a molecular weight of 348.40 g/mol. Its IUPAC name is (1R,4R,6S,8S,11R,12R,13S)-6,11,17-trihydroxy-8,16-dimethyl-14-oxapentacyclo[11.2.2.19,12.01,11.04,10]octadec-9-ene-15,18-dione.

Molecular Properties

Compound Name(1R,4R,6S,8S,11R,12R,13S)-6,11,17-trihydroxy-8,16-dimethyl-14-oxapentacyclo[11.2.2.19,12.01,11.04,10]octadec-9-ene-15,18-dione
PubChem CID155512796
Molecular FormulaC19H24O6
Molecular Weight348.40 g/mol
Exact Mass348.16
IUPAC Name(1R,4R,6S,8S,11R,12R,13S)-6,11,17-trihydroxy-8,16-dimethyl-14-oxapentacyclo[11.2.2.19,12.01,11.04,10]octadec-9-ene-15,18-dione
SMILESCC1C(O)[C@H]2OC(=O)[C@]13CC[C@@H]1C[C@@H](O)C[C@H](C)C4=C1[C@]3(O)[C@@H]2C4=O
InChIInChI=1S/C19H24O6/c1-7-5-10(20)6-9-3-4-18-8(2)14(21)16(25-17(18)23)13-15(22)11(7)12(9)19(13,18)24/h7-10,13-14,16,20-21,24H,3-6H2,1-2H3/t7-,8?,9+,10-,13+,14?,16-,18-,19-/m0/s1
InChIKeyZEBWWESZYGBABN-ZKYGVUPESA-N
XLogP0.34
TPSA104.06 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.40
LogP ≤ 50.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (1R,4R,6S,8S,11R,12R,13S)-6,11,17-trihydroxy-8,16-dimethyl-14-oxapentacyclo[11.2.2.19,12.01,11.04,10]octadec-9-ene-15,18-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,4R,6S,8S,11R,12R,13S)-6,11,17-trihydroxy-8,16-dimethyl-14-oxapentacyclo[11.2.2.19,12.01,11.04,10]octadec-9-ene-15,18-dione?
The IUPAC name of (1R,4R,6S,8S,11R,12R,13S)-6,11,17-trihydroxy-8,16-dimethyl-14-oxapentacyclo[11.2.2.19,12.01,11.04,10]octadec-9-ene-15,18-dione (CID 155512796) is (1R,4R,6S,8S,11R,12R,13S)-6,11,17-trihydroxy-8,16-dimethyl-14-oxapentacyclo[11.2.2.19,12.01,11.04,10]octadec-9-ene-15,18-dione.
What is the SMILES notation for (1R,4R,6S,8S,11R,12R,13S)-6,11,17-trihydroxy-8,16-dimethyl-14-oxapentacyclo[11.2.2.19,12.01,11.04,10]octadec-9-ene-15,18-dione?
The canonical SMILES for (1R,4R,6S,8S,11R,12R,13S)-6,11,17-trihydroxy-8,16-dimethyl-14-oxapentacyclo[11.2.2.19,12.01,11.04,10]octadec-9-ene-15,18-dione is CC1C(O)[C@H]2OC(=O)[C@]13CC[C@@H]1C[C@@H](O)C[C@H](C)C4=C1[C@]3(O)[C@@H]2C4=O.
What is the InChIKey of (1R,4R,6S,8S,11R,12R,13S)-6,11,17-trihydroxy-8,16-dimethyl-14-oxapentacyclo[11.2.2.19,12.01,11.04,10]octadec-9-ene-15,18-dione?
The InChIKey is ZEBWWESZYGBABN-ZKYGVUPESA-N. The full InChI is InChI=1S/C19H24O6/c1-7-5-10(20)6-9-3-4-18-8(2)14(21)16(25-17(18)23)13-15(22)11(7)12(9)19(13,18)24/h7-10,13-14,16,20-21,24H,3-6H2,1-2H3/t7-,8?,9+,10-,13+,14?,16-,18-,19-/m0/s1.
What are the key properties of (1R,4R,6S,8S,11R,12R,13S)-6,11,17-trihydroxy-8,16-dimethyl-14-oxapentacyclo[11.2.2.19,12.01,11.04,10]octadec-9-ene-15,18-dione?
(1R,4R,6S,8S,11R,12R,13S)-6,11,17-trihydroxy-8,16-dimethyl-14-oxapentacyclo[11.2.2.19,12.01,11.04,10]octadec-9-ene-15,18-dione has a molecular weight of 348.40 g/mol, XLogP of 0.34, 0 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4R,6S,8S,11R,12R,13S)-6,11,17-trihydroxy-8,16-dimethyl-14-oxapentacyclo[11.2.2.19,12.01,11.04,10]octadec-9-ene-15,18-dione is sourced from PubChem (CID 155512796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).