(1S,2S,5S,11R,12S,16S)-2,16-dimethylpentacyclo[9.7.0.02,8.03,5.012,16]octadec-7-ene-6,9,15-trione

C20H24O3 — CID 70395379

IUPAC(1S,2S,5S,11R,12S,16S)-2,16-dimethylpentacyclo[9.7.0.02,8.03,5.012,16]octadec-7-ene-6,9,15-trione
SMILESC[C@]12CC[C@H]3[C@@H](CC(=O)C4=CC(=O)[C@H]5CC5[C@@]43C)[C@@H]1CCC2=O
InChIInChI=1S/C20H24O3/c1-19-6-5-13-10(12(19)3-4-18(19)23)8-17(22)15-9-16(21)11-7-14(11)20(13,15)2/h9-14H,3-8H2,1-2H3/t10-,11-,12-,13-,14?,19-,20-/m0/s1
InChIKeyTXQIJSFWJZGGGU-ZNCKVTRCSA-N
MW312.41 g/mol
LogP3.12
Rot. Bonds

About (1S,2S,5S,11R,12S,16S)-2,16-dimethylpentacyclo[9.7.0.02,8.03,5.012,16]octadec-7-ene-6,9,15-trione

(1S,2S,5S,11R,12S,16S)-2,16-dimethylpentacyclo[9.7.0.02,8.03,5.012,16]octadec-7-ene-6,9,15-trione (PubChem CID 70395379) has the molecular formula C20H24O3 and a molecular weight of 312.41 g/mol. Its IUPAC name is (1S,2S,5S,11R,12S,16S)-2,16-dimethylpentacyclo[9.7.0.02,8.03,5.012,16]octadec-7-ene-6,9,15-trione.

Molecular Properties

Compound Name(1S,2S,5S,11R,12S,16S)-2,16-dimethylpentacyclo[9.7.0.02,8.03,5.012,16]octadec-7-ene-6,9,15-trione
PubChem CID70395379
Molecular FormulaC20H24O3
Molecular Weight312.41 g/mol
Exact Mass312.17
IUPAC Name(1S,2S,5S,11R,12S,16S)-2,16-dimethylpentacyclo[9.7.0.02,8.03,5.012,16]octadec-7-ene-6,9,15-trione
SMILESC[C@]12CC[C@H]3[C@@H](CC(=O)C4=CC(=O)[C@H]5CC5[C@@]43C)[C@@H]1CCC2=O
InChIInChI=1S/C20H24O3/c1-19-6-5-13-10(12(19)3-4-18(19)23)8-17(22)15-9-16(21)11-7-14(11)20(13,15)2/h9-14H,3-8H2,1-2H3/t10-,11-,12-,13-,14?,19-,20-/m0/s1
InChIKeyTXQIJSFWJZGGGU-ZNCKVTRCSA-N
XLogP3.12
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.41
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (1S,2S,5S,11R,12S,16S)-2,16-dimethylpentacyclo[9.7.0.02,8.03,5.012,16]octadec-7-ene-6,9,15-trione with MolForge

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Related Compounds

(8R,9S,10R,13S,14S)-1-hydroxy-10,13-dimethyl-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,6,17-trione;hydrate
CID 174354224
(8R,9S,10S,13S,14S)-10-(hydroxymethyl)-13-methyl-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,6,17-trione
CID 12985712
[(3S,8R,9S,10R,13S,14S)-10,13-dimethyl-6,17-dioxo-2,3,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 15541561
(1R,8R,9S,10R,13S,14S)-1-ethyl-10,13-dimethyl-6-methylidene-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,17-dione
CID 18631090
(1R,6E,8R,9S,10R,13S,14S)-1-ethyl-6-ethylidene-10,13-dimethyl-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,17-dione
CID 70361860
(1R,2R,8R,9S,10S,13S,14S)-2-iodo-1,10,13-trimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione
CID 67781632
(8R,10S,14R)-10,13-dimethyl-6-methylidene-7,8,9,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-3,17-dione
CID 176519887
(10R)-10,13-dimethyl-6-methylidene-7,8,9,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-3,17-dione
CID 66613097
(6R,8R,9S,13S,14S)-6-hydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione
CID 70987856
(8R,9S,10R,13S,14S)-6-ethyl-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione
CID 21125678
(8R,9S,10R,13S,14S)-2,6-dibromo-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione
CID 54570979
(6R,8R,9S,10R,13S,14S)-6-bromo-2,2,10,13-tetramethyl-1,6,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,17-dione
CID 101354484

Frequently Asked Questions

What is the IUPAC name of (1S,2S,5S,11R,12S,16S)-2,16-dimethylpentacyclo[9.7.0.02,8.03,5.012,16]octadec-7-ene-6,9,15-trione?
The IUPAC name of (1S,2S,5S,11R,12S,16S)-2,16-dimethylpentacyclo[9.7.0.02,8.03,5.012,16]octadec-7-ene-6,9,15-trione (CID 70395379) is (1S,2S,5S,11R,12S,16S)-2,16-dimethylpentacyclo[9.7.0.02,8.03,5.012,16]octadec-7-ene-6,9,15-trione.
What is the SMILES notation for (1S,2S,5S,11R,12S,16S)-2,16-dimethylpentacyclo[9.7.0.02,8.03,5.012,16]octadec-7-ene-6,9,15-trione?
The canonical SMILES for (1S,2S,5S,11R,12S,16S)-2,16-dimethylpentacyclo[9.7.0.02,8.03,5.012,16]octadec-7-ene-6,9,15-trione is C[C@]12CC[C@H]3[C@@H](CC(=O)C4=CC(=O)[C@H]5CC5[C@@]43C)[C@@H]1CCC2=O.
What is the InChIKey of (1S,2S,5S,11R,12S,16S)-2,16-dimethylpentacyclo[9.7.0.02,8.03,5.012,16]octadec-7-ene-6,9,15-trione?
The InChIKey is TXQIJSFWJZGGGU-ZNCKVTRCSA-N. The full InChI is InChI=1S/C20H24O3/c1-19-6-5-13-10(12(19)3-4-18(19)23)8-17(22)15-9-16(21)11-7-14(11)20(13,15)2/h9-14H,3-8H2,1-2H3/t10-,11-,12-,13-,14?,19-,20-/m0/s1.
What are the key properties of (1S,2S,5S,11R,12S,16S)-2,16-dimethylpentacyclo[9.7.0.02,8.03,5.012,16]octadec-7-ene-6,9,15-trione?
(1S,2S,5S,11R,12S,16S)-2,16-dimethylpentacyclo[9.7.0.02,8.03,5.012,16]octadec-7-ene-6,9,15-trione has a molecular weight of 312.41 g/mol, XLogP of 3.12, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,5S,11R,12S,16S)-2,16-dimethylpentacyclo[9.7.0.02,8.03,5.012,16]octadec-7-ene-6,9,15-trione is sourced from PubChem (CID 70395379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).