(1R,2S,10S,11S,14R,15S)-14-acetyl-14-hydroxy-2,13,15-trimethyl-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadec-7-en-5-one

C22H30O4 — CID 87870893

IUPAC(1R,2S,10S,11S,14R,15S)-14-acetyl-14-hydroxy-2,13,15-trimethyl-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadec-7-en-5-one
SMILESCC(=O)[C@@]1(O)C(C)C[C@H]2[C@@H]3CC=C4CC(=O)CC[C@]4(C)[C@]34OC4C[C@@]21C
InChIInChI=1S/C22H30O4/c1-12-9-17-16-6-5-14-10-15(24)7-8-19(14,3)22(16)18(26-22)11-20(17,4)21(12,25)13(2)23/h5,12,16-18,25H,6-11H2,1-4H3/t12?,16-,17-,18?,19-,20-,21-,22-/m0/s1
InChIKeySXTFJDNQQHZCID-VDJMBIAASA-N
MW358.48 g/mol
LogP3.22
Rot. Bonds1

About (1R,2S,10S,11S,14R,15S)-14-acetyl-14-hydroxy-2,13,15-trimethyl-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadec-7-en-5-one

(1R,2S,10S,11S,14R,15S)-14-acetyl-14-hydroxy-2,13,15-trimethyl-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadec-7-en-5-one (PubChem CID 87870893) has the molecular formula C22H30O4 and a molecular weight of 358.48 g/mol. Its IUPAC name is (1R,2S,10S,11S,14R,15S)-14-acetyl-14-hydroxy-2,13,15-trimethyl-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadec-7-en-5-one.

Molecular Properties

Compound Name(1R,2S,10S,11S,14R,15S)-14-acetyl-14-hydroxy-2,13,15-trimethyl-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadec-7-en-5-one
PubChem CID87870893
Molecular FormulaC22H30O4
Molecular Weight358.48 g/mol
Exact Mass358.21
IUPAC Name(1R,2S,10S,11S,14R,15S)-14-acetyl-14-hydroxy-2,13,15-trimethyl-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadec-7-en-5-one
SMILESCC(=O)[C@@]1(O)C(C)C[C@H]2[C@@H]3CC=C4CC(=O)CC[C@]4(C)[C@]34OC4C[C@@]21C
InChIInChI=1S/C22H30O4/c1-12-9-17-16-6-5-14-10-15(24)7-8-19(14,3)22(16)18(26-22)11-20(17,4)21(12,25)13(2)23/h5,12,16-18,25H,6-11H2,1-4H3/t12?,16-,17-,18?,19-,20-,21-,22-/m0/s1
InChIKeySXTFJDNQQHZCID-VDJMBIAASA-N
XLogP3.22
TPSA66.90 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.48
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (1R,2S,10S,11S,14R,15S)-14-acetyl-14-hydroxy-2,13,15-trimethyl-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadec-7-en-5-one with MolForge

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Related Compounds

(1R,14R)-2,15-dimethylspiro[18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadec-7-ene-14,5'-oxolane]-2',5-dione
CID 91147075
(2S,7S,10S,11S,13S,14R,15S)-14-hydroxy-14-(2-hydroxyacetyl)-2,13,15-trimethyl-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadecan-5-one
CID 88713801
2-[(1S,2S,10S,11S,13R,14R,15S,17S)-14-hydroxy-2,13,15-trimethyl-5-oxo-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadeca-3,6-dien-14-yl]-2-oxoacetaldehyde
CID 101462843
(1S,2S,10S,11S,13S,14R,15S,17R)-14-hydroxy-14-(2-hydroxyacetyl)-2,13,15-trimethyl-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadeca-3,6-dien-5-one
CID 131675561
[2-[(2S,10S,11S,13R,14R,15S)-14-hydroxy-2,13,15-trimethyl-5-oxo-3,4-ditritio-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadec-6-en-14-yl]-2-oxoethyl] acetate
CID 10319969
[2-[(1S,2S,13S,14R,15S,17R)-14-hydroxy-2,13,15-trimethyl-5-oxo-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadeca-3,6-dien-14-yl]-2-oxoethyl] acetate
CID 58752656
1-[(8S,9R,10S,13S,14S,17R)-9,17-dihydroxy-10,13,16-trimethyl-3-pyrrolidin-1-yl-2,7,8,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone
CID 67860926
1-[(3R,8R,9S,10R,13S,14S,16R,17S)-3,17-dihydroxy-10,13,16-trimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]ethanone
CID 99568425
1-[(3R,8R,9S,10R,13S,14S,16S,17S)-3,17-dihydroxy-10,13,16-trimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]ethanone
CID 99568427
3-hydroxy-4-[(1S,2S,10S,11S,13S,14R,15S,17S)-14-hydroxy-2,13,15-trimethyl-5-oxo-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadeca-3,6-dien-14-yl]-4-oxobutanoic acid
CID 87914470
(1S,2S,14R,15S)-14-hydroxy-14-(2-hydroxyacetyl)-2,8,13,15-tetramethyl-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadeca-3,6-dien-5-one
CID 171034792
[2-[(1S,2S,10S,11S,13R,14R,15S,17S)-14-hydroxy-2,13,15-trimethyl-5-oxo-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadeca-3,6-dien-14-yl]-2-oxoethyl] propanoate
CID 154746983

Frequently Asked Questions

What is the IUPAC name of (1R,2S,10S,11S,14R,15S)-14-acetyl-14-hydroxy-2,13,15-trimethyl-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadec-7-en-5-one?
The IUPAC name of (1R,2S,10S,11S,14R,15S)-14-acetyl-14-hydroxy-2,13,15-trimethyl-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadec-7-en-5-one (CID 87870893) is (1R,2S,10S,11S,14R,15S)-14-acetyl-14-hydroxy-2,13,15-trimethyl-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadec-7-en-5-one.
What is the SMILES notation for (1R,2S,10S,11S,14R,15S)-14-acetyl-14-hydroxy-2,13,15-trimethyl-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadec-7-en-5-one?
The canonical SMILES for (1R,2S,10S,11S,14R,15S)-14-acetyl-14-hydroxy-2,13,15-trimethyl-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadec-7-en-5-one is CC(=O)[C@@]1(O)C(C)C[C@H]2[C@@H]3CC=C4CC(=O)CC[C@]4(C)[C@]34OC4C[C@@]21C.
What is the InChIKey of (1R,2S,10S,11S,14R,15S)-14-acetyl-14-hydroxy-2,13,15-trimethyl-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadec-7-en-5-one?
The InChIKey is SXTFJDNQQHZCID-VDJMBIAASA-N. The full InChI is InChI=1S/C22H30O4/c1-12-9-17-16-6-5-14-10-15(24)7-8-19(14,3)22(16)18(26-22)11-20(17,4)21(12,25)13(2)23/h5,12,16-18,25H,6-11H2,1-4H3/t12?,16-,17-,18?,19-,20-,21-,22-/m0/s1.
What are the key properties of (1R,2S,10S,11S,14R,15S)-14-acetyl-14-hydroxy-2,13,15-trimethyl-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadec-7-en-5-one?
(1R,2S,10S,11S,14R,15S)-14-acetyl-14-hydroxy-2,13,15-trimethyl-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadec-7-en-5-one has a molecular weight of 358.48 g/mol, XLogP of 3.22, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,10S,11S,14R,15S)-14-acetyl-14-hydroxy-2,13,15-trimethyl-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadec-7-en-5-one is sourced from PubChem (CID 87870893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).