(2R,14S)-16-hydroxy-2,12,14-trimethyltetracyclo[8.6.0.02,7.011,14]hexadeca-3,6-diene-5,13-dione

C19H24O3 — CID 145003611

IUPAC(2R,14S)-16-hydroxy-2,12,14-trimethyltetracyclo[8.6.0.02,7.011,14]hexadeca-3,6-diene-5,13-dione
SMILESCC1C(=O)[C@@]2(C)CC(O)C3C(CCC4=CC(=O)C=C[C@@]43C)C12
InChIInChI=1S/C19H24O3/c1-10-15-13-5-4-11-8-12(20)6-7-18(11,2)16(13)14(21)9-19(15,3)17(10)22/h6-8,10,13-16,21H,4-5,9H2,1-3H3/t10?,13?,14?,15?,16?,18-,19-/m0/s1
InChIKeyKHRKPTCBWPCAMH-CZVPJRJJSA-N
MW300.40 g/mol
LogP2.69
Rot. Bonds

About (2R,14S)-16-hydroxy-2,12,14-trimethyltetracyclo[8.6.0.02,7.011,14]hexadeca-3,6-diene-5,13-dione

(2R,14S)-16-hydroxy-2,12,14-trimethyltetracyclo[8.6.0.02,7.011,14]hexadeca-3,6-diene-5,13-dione (PubChem CID 145003611) has the molecular formula C19H24O3 and a molecular weight of 300.40 g/mol. Its IUPAC name is (2R,14S)-16-hydroxy-2,12,14-trimethyltetracyclo[8.6.0.02,7.011,14]hexadeca-3,6-diene-5,13-dione.

Molecular Properties

Compound Name(2R,14S)-16-hydroxy-2,12,14-trimethyltetracyclo[8.6.0.02,7.011,14]hexadeca-3,6-diene-5,13-dione
PubChem CID145003611
Molecular FormulaC19H24O3
Molecular Weight300.40 g/mol
Exact Mass300.17
IUPAC Name(2R,14S)-16-hydroxy-2,12,14-trimethyltetracyclo[8.6.0.02,7.011,14]hexadeca-3,6-diene-5,13-dione
SMILESCC1C(=O)[C@@]2(C)CC(O)C3C(CCC4=CC(=O)C=C[C@@]43C)C12
InChIInChI=1S/C19H24O3/c1-10-15-13-5-4-11-8-12(20)6-7-18(11,2)16(13)14(21)9-19(15,3)17(10)22/h6-8,10,13-16,21H,4-5,9H2,1-3H3/t10?,13?,14?,15?,16?,18-,19-/m0/s1
InChIKeyKHRKPTCBWPCAMH-CZVPJRJJSA-N
XLogP2.69
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.40
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (2R,14S)-16-hydroxy-2,12,14-trimethyltetracyclo[8.6.0.02,7.011,14]hexadeca-3,6-diene-5,13-dione with MolForge

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Related Compounds

(1S,2S,5S,6S,9R,11R,12S,13R)-11-hydroxy-6,13-dimethyl-7-azapentacyclo[10.8.0.02,9.05,9.013,18]icosa-14,17-diene-8,16-dione
CID 12044304
11-hydroxy-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-17-carbothioic S-acid
CID 142109511
9-hydroxy-11-methylpentacyclo[8.8.0.02,7.05,7.011,16]octadeca-12,15-dien-14-one;propan-2-one
CID 143213226
17-ethyl-11,17-dihydroxy-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one
CID 23331590
(10R,13S,17R)-17-ethyl-11,17-dihydroxy-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one
CID 160840678
acetaldehyde;9-hydroxy-11-methylpentacyclo[8.8.0.02,7.05,7.011,16]octadeca-12,15-dien-14-one
CID 143213222
(8S,9R,10R,11R,13R,14R,17R)-17-acetyl-11-hydroxy-10,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
CID 125036668
ethane;5-hydroxy-4a,7,8-trimethyl-7-(2-oxopentan-3-yl)-5,6,8,8a,9,10-hexahydro-4bH-phenanthren-2-one
CID 142968481
(10R,11S,13S,17S)-17-[(dimethylamino)methyl]-11-hydroxy-10,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
CID 129187261
(8S,9R,10R,11S,13S,14R,17S)-17-acetyl-11,17-dihydroxy-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one
CID 125462937
(8S,9S,10R,11S,13S,14S,17S)-11,17-dihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-17-carboxylic acid
CID 67710667
(8R,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-17-carboxylic acid
CID 163079366

Frequently Asked Questions

What is the IUPAC name of (2R,14S)-16-hydroxy-2,12,14-trimethyltetracyclo[8.6.0.02,7.011,14]hexadeca-3,6-diene-5,13-dione?
The IUPAC name of (2R,14S)-16-hydroxy-2,12,14-trimethyltetracyclo[8.6.0.02,7.011,14]hexadeca-3,6-diene-5,13-dione (CID 145003611) is (2R,14S)-16-hydroxy-2,12,14-trimethyltetracyclo[8.6.0.02,7.011,14]hexadeca-3,6-diene-5,13-dione.
What is the SMILES notation for (2R,14S)-16-hydroxy-2,12,14-trimethyltetracyclo[8.6.0.02,7.011,14]hexadeca-3,6-diene-5,13-dione?
The canonical SMILES for (2R,14S)-16-hydroxy-2,12,14-trimethyltetracyclo[8.6.0.02,7.011,14]hexadeca-3,6-diene-5,13-dione is CC1C(=O)[C@@]2(C)CC(O)C3C(CCC4=CC(=O)C=C[C@@]43C)C12.
What is the InChIKey of (2R,14S)-16-hydroxy-2,12,14-trimethyltetracyclo[8.6.0.02,7.011,14]hexadeca-3,6-diene-5,13-dione?
The InChIKey is KHRKPTCBWPCAMH-CZVPJRJJSA-N. The full InChI is InChI=1S/C19H24O3/c1-10-15-13-5-4-11-8-12(20)6-7-18(11,2)16(13)14(21)9-19(15,3)17(10)22/h6-8,10,13-16,21H,4-5,9H2,1-3H3/t10?,13?,14?,15?,16?,18-,19-/m0/s1.
What are the key properties of (2R,14S)-16-hydroxy-2,12,14-trimethyltetracyclo[8.6.0.02,7.011,14]hexadeca-3,6-diene-5,13-dione?
(2R,14S)-16-hydroxy-2,12,14-trimethyltetracyclo[8.6.0.02,7.011,14]hexadeca-3,6-diene-5,13-dione has a molecular weight of 300.40 g/mol, XLogP of 2.69, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,14S)-16-hydroxy-2,12,14-trimethyltetracyclo[8.6.0.02,7.011,14]hexadeca-3,6-diene-5,13-dione is sourced from PubChem (CID 145003611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).