(1S,2R,5S,6R,14R,15S,16S)-2-ethynyl-2-hydroxypentacyclo[14.3.1.01,5.06,15.09,14]icos-9-en-11-one

C22H28O2 — CID 90674763

IUPAC(1S,2R,5S,6R,14R,15S,16S)-2-ethynyl-2-hydroxypentacyclo[14.3.1.01,5.06,15.09,14]icos-9-en-11-one
SMILESC#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@@H]4[C@H]3[C@H]3CCC[C@]21C3
InChIInChI=1S/C22H28O2/c1-2-22(24)11-9-19-18-7-5-14-12-16(23)6-8-17(14)20(18)15-4-3-10-21(19,22)13-15/h1,12,15,17-20,24H,3-11,13H2/t15-,17-,18-,19-,20+,21-,22-/m0/s1
InChIKeyJININHMTTQSUHC-CDSHGXNMSA-N
MW324.46 g/mol
LogP3.88
Rot. Bonds

About (1S,2R,5S,6R,14R,15S,16S)-2-ethynyl-2-hydroxypentacyclo[14.3.1.01,5.06,15.09,14]icos-9-en-11-one

(1S,2R,5S,6R,14R,15S,16S)-2-ethynyl-2-hydroxypentacyclo[14.3.1.01,5.06,15.09,14]icos-9-en-11-one (PubChem CID 90674763) has the molecular formula C22H28O2 and a molecular weight of 324.46 g/mol. Its IUPAC name is (1S,2R,5S,6R,14R,15S,16S)-2-ethynyl-2-hydroxypentacyclo[14.3.1.01,5.06,15.09,14]icos-9-en-11-one.

Molecular Properties

Compound Name(1S,2R,5S,6R,14R,15S,16S)-2-ethynyl-2-hydroxypentacyclo[14.3.1.01,5.06,15.09,14]icos-9-en-11-one
PubChem CID90674763
Molecular FormulaC22H28O2
Molecular Weight324.46 g/mol
Exact Mass324.21
IUPAC Name(1S,2R,5S,6R,14R,15S,16S)-2-ethynyl-2-hydroxypentacyclo[14.3.1.01,5.06,15.09,14]icos-9-en-11-one
SMILESC#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@@H]4[C@H]3[C@H]3CCC[C@]21C3
InChIInChI=1S/C22H28O2/c1-2-22(24)11-9-19-18-7-5-14-12-16(23)6-8-17(14)20(18)15-4-3-10-21(19,22)13-15/h1,12,15,17-20,24H,3-11,13H2/t15-,17-,18-,19-,20+,21-,22-/m0/s1
InChIKeyJININHMTTQSUHC-CDSHGXNMSA-N
XLogP3.88
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.46
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze (1S,2R,5S,6R,14R,15S,16S)-2-ethynyl-2-hydroxypentacyclo[14.3.1.01,5.06,15.09,14]icos-9-en-11-one with MolForge

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Launch Full Analysis

Related Compounds

(8R,9S,10R,11S,13S,14S,17R)-17-ethynyl-17-hydroxy-11,13-dimethyl-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one
CID 22803981
17-ethynyl-17-hydroxy-13-methyl-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one
CID 4536
(8R,9S,10R,13R,14S,17R)-13-ethyl-17-ethynyl-17-hydroxy-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one
CID 6973662
(8S,9S,10R,13S,14S,17R)-13-ethyl-17-ethynyl-17-hydroxy-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one
CID 12598305
(8R,10R,13R,17R)-13-ethenyl-17-ethynyl-17-hydroxy-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one
CID 143068684
acetic acid;(8R,9S,10R,13S,14S,17R)-17-ethynyl-17-hydroxy-13-methyl-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one
CID 87060263
acetic acid;(8R,9S,10R,13S,14S,17R)-17-ethynyl-17-hydroxy-13-methyl-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one
CID 146676005
(8R,9S,13S,14S,17S)-17-buta-1,3-diynyl-17-hydroxy-13-methyl-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one
CID 118796854
(8R,9S,10R,13S,14R,17S)-17-hydroxy-17-[4-[(8S,9S,10S,13S,14S,17R)-17-hydroxy-13-methyl-3-oxo-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]buta-1,3-diynyl]-13-methyl-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one
CID 125125214
(8S,9S,10R,11S,13S,14S,17S)-11-chloro-17-(2-chloroethynyl)-13-ethyl-17-hydroxy-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one
CID 13243735
(8R,9S,10R,13S,14S,17S)-17-hydroxy-17-(2-iodoethynyl)-13-methyl-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one
CID 70475653
(8S,9S,10R,13S,14S,17R)-13-ethyl-17-ethynyl-17-hydroxy-11-methylidene-2,6,7,8,9,10,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one;methane
CID 24821211

Frequently Asked Questions

What is the IUPAC name of (1S,2R,5S,6R,14R,15S,16S)-2-ethynyl-2-hydroxypentacyclo[14.3.1.01,5.06,15.09,14]icos-9-en-11-one?
The IUPAC name of (1S,2R,5S,6R,14R,15S,16S)-2-ethynyl-2-hydroxypentacyclo[14.3.1.01,5.06,15.09,14]icos-9-en-11-one (CID 90674763) is (1S,2R,5S,6R,14R,15S,16S)-2-ethynyl-2-hydroxypentacyclo[14.3.1.01,5.06,15.09,14]icos-9-en-11-one.
What is the SMILES notation for (1S,2R,5S,6R,14R,15S,16S)-2-ethynyl-2-hydroxypentacyclo[14.3.1.01,5.06,15.09,14]icos-9-en-11-one?
The canonical SMILES for (1S,2R,5S,6R,14R,15S,16S)-2-ethynyl-2-hydroxypentacyclo[14.3.1.01,5.06,15.09,14]icos-9-en-11-one is C#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@@H]4[C@H]3[C@H]3CCC[C@]21C3.
What is the InChIKey of (1S,2R,5S,6R,14R,15S,16S)-2-ethynyl-2-hydroxypentacyclo[14.3.1.01,5.06,15.09,14]icos-9-en-11-one?
The InChIKey is JININHMTTQSUHC-CDSHGXNMSA-N. The full InChI is InChI=1S/C22H28O2/c1-2-22(24)11-9-19-18-7-5-14-12-16(23)6-8-17(14)20(18)15-4-3-10-21(19,22)13-15/h1,12,15,17-20,24H,3-11,13H2/t15-,17-,18-,19-,20+,21-,22-/m0/s1.
What are the key properties of (1S,2R,5S,6R,14R,15S,16S)-2-ethynyl-2-hydroxypentacyclo[14.3.1.01,5.06,15.09,14]icos-9-en-11-one?
(1S,2R,5S,6R,14R,15S,16S)-2-ethynyl-2-hydroxypentacyclo[14.3.1.01,5.06,15.09,14]icos-9-en-11-one has a molecular weight of 324.46 g/mol, XLogP of 3.88, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,5S,6R,14R,15S,16S)-2-ethynyl-2-hydroxypentacyclo[14.3.1.01,5.06,15.09,14]icos-9-en-11-one is sourced from PubChem (CID 90674763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).