[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

C24H32O6 — CID 10319969

IUPAC[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
SMILES[3H]C1C(=O)C=C2CC[C@H]3[C@@H]4C[C@@H](C)[C@](O)(C(=O)COC(C)=O)[C@@]4(C)CC4OC43[C@@]2(C)C1[3H]
InChIInChI=1S/C24H32O6/c1-13-9-18-17-6-5-15-10-16(26)7-8-21(15,3)24(17)20(30-24)11-22(18,4)23(13,28)19(27)12-29-14(2)25/h10,13,17-18,20,28H,5-9,11-12H2,1-4H3/t13-,17+,18+,20?,21+,22+,23+,24?/m1/s1/i7T,8T/t7?,8?,13-,17+,18+,20?,21+,22+,23+,24?
InChIKeyFOTDGVYUEIORAP-DDLDGHODSA-N
MW420.53 g/mol
LogP2.76
Rot. Bonds3

About [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

[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 (PubChem CID 10319969) has the molecular formula C24H32O6 and a molecular weight of 420.53 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID10319969
Molecular FormulaC24H32O6
Molecular Weight420.53 g/mol
Exact Mass420.24
IUPAC Name[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
SMILES[3H]C1C(=O)C=C2CC[C@H]3[C@@H]4C[C@@H](C)[C@](O)(C(=O)COC(C)=O)[C@@]4(C)CC4OC43[C@@]2(C)C1[3H]
InChIInChI=1S/C24H32O6/c1-13-9-18-17-6-5-15-10-16(26)7-8-21(15,3)24(17)20(30-24)11-22(18,4)23(13,28)19(27)12-29-14(2)25/h10,13,17-18,20,28H,5-9,11-12H2,1-4H3/t13-,17+,18+,20?,21+,22+,23+,24?/m1/s1/i7T,8T/t7?,8?,13-,17+,18+,20?,21+,22+,23+,24?
InChIKeyFOTDGVYUEIORAP-DDLDGHODSA-N
XLogP2.76
TPSA93.20 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.53
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [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 with MolForge

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Related Compounds

[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
[2-[(8S,9R,10S,13S,14S,16S,17R)-9,17-dihydroxy-10,13,16-trimethyl-3-oxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
CID 15126724
[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-[(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
ethyl [2-[(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]-2-oxoethyl] carbonate
CID 102319841
[2-[(1S,2S,8S,13R,14R,15S,17R)-8-fluoro-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 58752655
[2-[(1S,2S,10S,11S,13S,14R,15S,17S)-14-acetyloxy-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 71300503
[2-[(1S,2S,10S,11S,13R,14R,15S,17S)-8-fluoro-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 87881610
(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-[(8R,9R,11S,13S,14S,16S)-9-bromo-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
CID 169435303
ethane;[2-[(8S,9R,10S,11S,13S,14S,16R,17R)-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
CID 123133941
[2-[(8S,9R,10S,13S,14S,16R,17R)-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
CID 5284539

Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is [3H]C1C(=O)C=C2CC[C@H]3[C@@H]4C[C@@H](C)[C@](O)(C(=O)COC(C)=O)[C@@]4(C)CC4OC43[C@@]2(C)C1[3H].
What is the InChIKey of [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?
The InChIKey is FOTDGVYUEIORAP-DDLDGHODSA-N. The full InChI is InChI=1S/C24H32O6/c1-13-9-18-17-6-5-15-10-16(26)7-8-21(15,3)24(17)20(30-24)11-22(18,4)23(13,28)19(27)12-29-14(2)25/h10,13,17-18,20,28H,5-9,11-12H2,1-4H3/t13-,17+,18+,20?,21+,22+,23+,24?/m1/s1/i7T,8T/t7?,8?,13-,17+,18+,20?,21+,22+,23+,24?.
What are the key properties of [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?
[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 has a molecular weight of 420.53 g/mol, XLogP of 2.76, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 10319969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).