(1R,2S,4S,6R,7S,10S,11R)-6,15-dihydroxy-7,11-dimethylpentacyclo[8.8.0.02,4.02,7.011,16]octadec-15-en-14-one

C20H28O3 — CID 69424787

IUPAC(1R,2S,4S,6R,7S,10S,11R)-6,15-dihydroxy-7,11-dimethylpentacyclo[8.8.0.02,4.02,7.011,16]octadec-15-en-14-one
SMILESC[C@]12CCC(=O)C(O)=C1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@H](O)C[C@@H]3C[C@]312
InChIInChI=1S/C20H28O3/c1-18-7-6-15(21)17(23)14(18)4-3-13-12(18)5-8-19(2)16(22)9-11-10-20(11,13)19/h11-13,16,22-23H,3-10H2,1-2H3/t11-,12+,13-,16-,18-,19-,20+/m1/s1
InChIKeyYPXJQINVTDRWCZ-HAWLKQDESA-N
MW316.44 g/mol
LogP3.76
Rot. Bonds

About (1R,2S,4S,6R,7S,10S,11R)-6,15-dihydroxy-7,11-dimethylpentacyclo[8.8.0.02,4.02,7.011,16]octadec-15-en-14-one

(1R,2S,4S,6R,7S,10S,11R)-6,15-dihydroxy-7,11-dimethylpentacyclo[8.8.0.02,4.02,7.011,16]octadec-15-en-14-one (PubChem CID 69424787) has the molecular formula C20H28O3 and a molecular weight of 316.44 g/mol. Its IUPAC name is (1R,2S,4S,6R,7S,10S,11R)-6,15-dihydroxy-7,11-dimethylpentacyclo[8.8.0.02,4.02,7.011,16]octadec-15-en-14-one.

Molecular Properties

Compound Name(1R,2S,4S,6R,7S,10S,11R)-6,15-dihydroxy-7,11-dimethylpentacyclo[8.8.0.02,4.02,7.011,16]octadec-15-en-14-one
PubChem CID69424787
Molecular FormulaC20H28O3
Molecular Weight316.44 g/mol
Exact Mass316.20
IUPAC Name(1R,2S,4S,6R,7S,10S,11R)-6,15-dihydroxy-7,11-dimethylpentacyclo[8.8.0.02,4.02,7.011,16]octadec-15-en-14-one
SMILESC[C@]12CCC(=O)C(O)=C1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@H](O)C[C@@H]3C[C@]312
InChIInChI=1S/C20H28O3/c1-18-7-6-15(21)17(23)14(18)4-3-13-12(18)5-8-19(2)16(22)9-11-10-20(11,13)19/h11-13,16,22-23H,3-10H2,1-2H3/t11-,12+,13-,16-,18-,19-,20+/m1/s1
InChIKeyYPXJQINVTDRWCZ-HAWLKQDESA-N
XLogP3.76
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.44
LogP ≤ 53.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (1R,2S,4S,6R,7S,10S,11R)-6,15-dihydroxy-7,11-dimethylpentacyclo[8.8.0.02,4.02,7.011,16]octadec-15-en-14-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,2S,4S,6R,7S,10S,11R)-6,15-dihydroxy-7,11-dimethylpentacyclo[8.8.0.02,4.02,7.011,16]octadec-15-en-14-one?
The IUPAC name of (1R,2S,4S,6R,7S,10S,11R)-6,15-dihydroxy-7,11-dimethylpentacyclo[8.8.0.02,4.02,7.011,16]octadec-15-en-14-one (CID 69424787) is (1R,2S,4S,6R,7S,10S,11R)-6,15-dihydroxy-7,11-dimethylpentacyclo[8.8.0.02,4.02,7.011,16]octadec-15-en-14-one.
What is the SMILES notation for (1R,2S,4S,6R,7S,10S,11R)-6,15-dihydroxy-7,11-dimethylpentacyclo[8.8.0.02,4.02,7.011,16]octadec-15-en-14-one?
The canonical SMILES for (1R,2S,4S,6R,7S,10S,11R)-6,15-dihydroxy-7,11-dimethylpentacyclo[8.8.0.02,4.02,7.011,16]octadec-15-en-14-one is C[C@]12CCC(=O)C(O)=C1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@H](O)C[C@@H]3C[C@]312.
What is the InChIKey of (1R,2S,4S,6R,7S,10S,11R)-6,15-dihydroxy-7,11-dimethylpentacyclo[8.8.0.02,4.02,7.011,16]octadec-15-en-14-one?
The InChIKey is YPXJQINVTDRWCZ-HAWLKQDESA-N. The full InChI is InChI=1S/C20H28O3/c1-18-7-6-15(21)17(23)14(18)4-3-13-12(18)5-8-19(2)16(22)9-11-10-20(11,13)19/h11-13,16,22-23H,3-10H2,1-2H3/t11-,12+,13-,16-,18-,19-,20+/m1/s1.
What are the key properties of (1R,2S,4S,6R,7S,10S,11R)-6,15-dihydroxy-7,11-dimethylpentacyclo[8.8.0.02,4.02,7.011,16]octadec-15-en-14-one?
(1R,2S,4S,6R,7S,10S,11R)-6,15-dihydroxy-7,11-dimethylpentacyclo[8.8.0.02,4.02,7.011,16]octadec-15-en-14-one has a molecular weight of 316.44 g/mol, XLogP of 3.76, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,4S,6R,7S,10S,11R)-6,15-dihydroxy-7,11-dimethylpentacyclo[8.8.0.02,4.02,7.011,16]octadec-15-en-14-one is sourced from PubChem (CID 69424787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).