(2S,10S,11S,14R,15S,17R)-14-ethyl-14-hydroxy-2,4,15-trimethyl-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadec-6-en-5-one

C22H32O3 — CID 20716888

IUPAC(2S,10S,11S,14R,15S,17R)-14-ethyl-14-hydroxy-2,4,15-trimethyl-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadec-6-en-5-one
SMILESCC[C@@]1(O)CC[C@H]2C3CCC4=CC(=O)C(C)C[C@]4(C)C34O[C@@H]4C[C@@]21C
InChIInChI=1S/C22H32O3/c1-5-21(24)9-8-15-16-7-6-14-10-17(23)13(2)11-19(14,3)22(16)18(25-22)12-20(15,21)4/h10,13,15-16,18,24H,5-9,11-12H2,1-4H3/t13?,15-,16?,18+,19-,20-,21+,22?/m0/s1
InChIKeyJOYNPFVFGIJWTF-OTJUWAKISA-N
MW344.50 g/mol
LogP4.04
Rot. Bonds1

About (2S,10S,11S,14R,15S,17R)-14-ethyl-14-hydroxy-2,4,15-trimethyl-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadec-6-en-5-one

(2S,10S,11S,14R,15S,17R)-14-ethyl-14-hydroxy-2,4,15-trimethyl-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadec-6-en-5-one (PubChem CID 20716888) has the molecular formula C22H32O3 and a molecular weight of 344.50 g/mol. Its IUPAC name is (2S,10S,11S,14R,15S,17R)-14-ethyl-14-hydroxy-2,4,15-trimethyl-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadec-6-en-5-one.

Molecular Properties

Compound Name(2S,10S,11S,14R,15S,17R)-14-ethyl-14-hydroxy-2,4,15-trimethyl-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadec-6-en-5-one
PubChem CID20716888
Molecular FormulaC22H32O3
Molecular Weight344.50 g/mol
Exact Mass344.24
IUPAC Name(2S,10S,11S,14R,15S,17R)-14-ethyl-14-hydroxy-2,4,15-trimethyl-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadec-6-en-5-one
SMILESCC[C@@]1(O)CC[C@H]2C3CCC4=CC(=O)C(C)C[C@]4(C)C34O[C@@H]4C[C@@]21C
InChIInChI=1S/C22H32O3/c1-5-21(24)9-8-15-16-7-6-14-10-17(23)13(2)11-19(14,3)22(16)18(25-22)12-20(15,21)4/h10,13,15-16,18,24H,5-9,11-12H2,1-4H3/t13?,15-,16?,18+,19-,20-,21+,22?/m0/s1
InChIKeyJOYNPFVFGIJWTF-OTJUWAKISA-N
XLogP4.04
TPSA49.83 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.50
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze (2S,10S,11S,14R,15S,17R)-14-ethyl-14-hydroxy-2,4,15-trimethyl-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadec-6-en-5-one with MolForge

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Related Compounds

(1R,2S,4S,10S,11S,14R,15S,17S)-14-hydroxy-2,4,14,15-tetramethyl-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadec-6-en-5-one
CID 99568462
(1R,2S,10S,11S,14R,15S)-14-hydroxy-2,15-dimethyl-14-propyl-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadec-6-en-5-one
CID 172697707
(14R)-2,15-dimethylspiro[18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadec-6-ene-14,5'-oxolane]-2',5-dione
CID 59936873
(1R,14R)-2,15-dimethylspiro[18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadec-6-ene-14,5'-oxolane]-2',5-dione
CID 59100398
(8S,9R,10S,13S,14S,17R)-17-ethyl-9,17-dihydroxy-10,13-dimethyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
CID 142755811
[2-[(14R)-14-hydroxy-2,15-dimethyl-5-oxo-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadec-6-en-14-yl]-2-oxoethyl] acetate
CID 117066083
[2-acetyloxy-2-[(1R,2R,10R,14S,15R,17R)-14-hydroxy-2,15-dimethyl-5-oxo-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadec-6-en-14-yl]ethyl] acetate
CID 11969448
(1S,2S,10S,11S,14R,15S,17S)-14-hydroxy-14-(2-hydroxyacetyl)-2,15-dimethyl-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadeca-3,6-dien-5-one
CID 11876519
(1S,2S,10S,11R,14R,15S)-14-hydroxy-14-(2-hydroxyacetyl)-2,15-dimethyl-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadeca-3,6-dien-5-one
CID 139036095
(8S,10S,13S,14S,17S)-2-(2-chloroethynyl)-17-ethyl-17-hydroxy-10,13-dimethyl-2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-3-one
CID 18610792
(1R,2S,10S,11S,15S)-14-(1,2-dihydroxyethylidene)-2,13,15-trimethyl-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadec-6-en-5-one
CID 173371179
(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

Frequently Asked Questions

What is the IUPAC name of (2S,10S,11S,14R,15S,17R)-14-ethyl-14-hydroxy-2,4,15-trimethyl-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadec-6-en-5-one?
The IUPAC name of (2S,10S,11S,14R,15S,17R)-14-ethyl-14-hydroxy-2,4,15-trimethyl-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadec-6-en-5-one (CID 20716888) is (2S,10S,11S,14R,15S,17R)-14-ethyl-14-hydroxy-2,4,15-trimethyl-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadec-6-en-5-one.
What is the SMILES notation for (2S,10S,11S,14R,15S,17R)-14-ethyl-14-hydroxy-2,4,15-trimethyl-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadec-6-en-5-one?
The canonical SMILES for (2S,10S,11S,14R,15S,17R)-14-ethyl-14-hydroxy-2,4,15-trimethyl-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadec-6-en-5-one is CC[C@@]1(O)CC[C@H]2C3CCC4=CC(=O)C(C)C[C@]4(C)C34O[C@@H]4C[C@@]21C.
What is the InChIKey of (2S,10S,11S,14R,15S,17R)-14-ethyl-14-hydroxy-2,4,15-trimethyl-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadec-6-en-5-one?
The InChIKey is JOYNPFVFGIJWTF-OTJUWAKISA-N. The full InChI is InChI=1S/C22H32O3/c1-5-21(24)9-8-15-16-7-6-14-10-17(23)13(2)11-19(14,3)22(16)18(25-22)12-20(15,21)4/h10,13,15-16,18,24H,5-9,11-12H2,1-4H3/t13?,15-,16?,18+,19-,20-,21+,22?/m0/s1.
What are the key properties of (2S,10S,11S,14R,15S,17R)-14-ethyl-14-hydroxy-2,4,15-trimethyl-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadec-6-en-5-one?
(2S,10S,11S,14R,15S,17R)-14-ethyl-14-hydroxy-2,4,15-trimethyl-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadec-6-en-5-one has a molecular weight of 344.50 g/mol, XLogP of 4.04, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,10S,11S,14R,15S,17R)-14-ethyl-14-hydroxy-2,4,15-trimethyl-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadec-6-en-5-one is sourced from PubChem (CID 20716888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).