(1S,2S,5S,6R,11S,12R,13R,19R)-19-acetyl-13-ethyl-11-hydroxy-8,8,13-trimethyl-5-prop-1-en-2-yl-7,9,18-trioxapentacyclo[8.6.2.12,6.01,12.010,19]nonadec-14-en-16-one

C26H36O6 — CID 130307658

IUPAC(1S,2S,5S,6R,11S,12R,13R,19R)-19-acetyl-13-ethyl-11-hydroxy-8,8,13-trimethyl-5-prop-1-en-2-yl-7,9,18-trioxapentacyclo[8.6.2.12,6.01,12.010,19]nonadec-14-en-16-one
SMILESC=C(C)[C@@H]1CC[C@H]2[C@@]34COC5(OC(C)(C)O[C@H]1[C@@]25C(C)=O)C(O)[C@@H]3[C@](C)(CC)C=CC4=O
InChIInChI=1S/C26H36O6/c1-8-23(7)12-11-18(28)24-13-30-26(20(29)19(23)24)25(15(4)27)17(24)10-9-16(14(2)3)21(25)31-22(5,6)32-26/h11-12,16-17,19-21,29H,2,8-10,13H2,1,3-7H3/t16-,17-,19+,20?,21+,23+,24+,25+,26?/m0/s1
InChIKeyXNKKGKPBXMBMOR-PCXSKWPDSA-N
MW444.57 g/mol
LogP3.57
Rot. Bonds3

About (1S,2S,5S,6R,11S,12R,13R,19R)-19-acetyl-13-ethyl-11-hydroxy-8,8,13-trimethyl-5-prop-1-en-2-yl-7,9,18-trioxapentacyclo[8.6.2.12,6.01,12.010,19]nonadec-14-en-16-one

(1S,2S,5S,6R,11S,12R,13R,19R)-19-acetyl-13-ethyl-11-hydroxy-8,8,13-trimethyl-5-prop-1-en-2-yl-7,9,18-trioxapentacyclo[8.6.2.12,6.01,12.010,19]nonadec-14-en-16-one (PubChem CID 130307658) has the molecular formula C26H36O6 and a molecular weight of 444.57 g/mol. Its IUPAC name is (1S,2S,5S,6R,11S,12R,13R,19R)-19-acetyl-13-ethyl-11-hydroxy-8,8,13-trimethyl-5-prop-1-en-2-yl-7,9,18-trioxapentacyclo[8.6.2.12,6.01,12.010,19]nonadec-14-en-16-one.

Molecular Properties

Compound Name(1S,2S,5S,6R,11S,12R,13R,19R)-19-acetyl-13-ethyl-11-hydroxy-8,8,13-trimethyl-5-prop-1-en-2-yl-7,9,18-trioxapentacyclo[8.6.2.12,6.01,12.010,19]nonadec-14-en-16-one
PubChem CID130307658
Molecular FormulaC26H36O6
Molecular Weight444.57 g/mol
Exact Mass444.25
IUPAC Name(1S,2S,5S,6R,11S,12R,13R,19R)-19-acetyl-13-ethyl-11-hydroxy-8,8,13-trimethyl-5-prop-1-en-2-yl-7,9,18-trioxapentacyclo[8.6.2.12,6.01,12.010,19]nonadec-14-en-16-one
SMILESC=C(C)[C@@H]1CC[C@H]2[C@@]34COC5(OC(C)(C)O[C@H]1[C@@]25C(C)=O)C(O)[C@@H]3[C@](C)(CC)C=CC4=O
InChIInChI=1S/C26H36O6/c1-8-23(7)12-11-18(28)24-13-30-26(20(29)19(23)24)25(15(4)27)17(24)10-9-16(14(2)3)21(25)31-22(5,6)32-26/h11-12,16-17,19-21,29H,2,8-10,13H2,1,3-7H3/t16-,17-,19+,20?,21+,23+,24+,25+,26?/m0/s1
InChIKeyXNKKGKPBXMBMOR-PCXSKWPDSA-N
XLogP3.57
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.57
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (1S,2S,5S,6R,11S,12R,13R,19R)-19-acetyl-13-ethyl-11-hydroxy-8,8,13-trimethyl-5-prop-1-en-2-yl-7,9,18-trioxapentacyclo[8.6.2.12,6.01,12.010,19]nonadec-14-en-16-one with MolForge

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Related Compounds

(1S,2S,5S,6R,11S,12R,13S,19R)-19-acetyl-13-ethyl-11-hydroxy-8,8,13-trimethyl-5-prop-1-en-2-yl-7,9,18-trioxapentacyclo[8.6.2.12,6.01,12.010,19]nonadec-14-en-16-one
CID 130307705
(1S,2S,5S,6R,7R,8R,9S,10R,11R)-7-acetyl-11-ethyl-6,8,9-trihydroxy-11-methyl-5-prop-1-en-2-yl-16-oxatetracyclo[6.6.2.01,10.02,7]hexadec-12-en-14-one
CID 130307582
(1S,2S,5S,5'S,6R,11S,12R,15R,19R)-19-acetyl-5'-ethoxy-11-hydroxy-8,8,13,13-tetramethyl-5-prop-1-en-2-ylspiro[7,9,18-trioxapentacyclo[8.6.2.12,6.01,12.010,19]nonadecane-15,2'-oxolane]-16-one
CID 121265825
(1S,5S,8R,9R,14S)-14-hydroxy-11,11,16,16-tetramethylspiro[10,12,21-trioxahexacyclo[11.6.2.01,15.02,8.05,9.08,13]henicos-17-ene-6,2'-aziridine]-7,19-dione
CID 121262669
(1S,2S,5S,9R,14S,15R)-14-hydroxy-11,11,16,16-tetramethyl-6-methylidene-7,19-dioxo-10,12,21-trioxahexacyclo[11.6.2.01,15.02,8.05,9.08,13]henicos-17-ene-18-carbaldehyde
CID 129024391
1-[(1R,9R,10S,11R,12R,13R,14S,17S)-10,11,13-trihydroxy-4,8,8-trimethyl-14-prop-1-en-2-yl-19-oxa-5-thia-3-azapentacyclo[9.6.2.01,9.02,6.012,17]nonadeca-2(6),3-dien-12-yl]ethanone
CID 130307594
(1S,2S,5S,8R,9R,14S,15R,21S)-21-butoxy-14-hydroxy-11,11,16,16-tetramethyl-6-methylidene-10,12,22,25-tetraoxaheptacyclo[11.10.2.01,15.02,8.05,9.08,13.018,23]pentacos-18(23)-en-7-one
CID 121262643
14-hydroxy-21-(4-hydroxybutoxy)-6,6,11,11,16,16-hexamethyl-10,12,22,25-tetraoxaheptacyclo[11.10.2.01,15.02,8.05,9.08,13.018,23]pentacos-18(23)-en-7-one
CID 123572479
(1S,2S,5S,7R,8R,9S,10S,11R)-7,9,10,18-tetrahydroxy-12,12-dimethyl-6-methylidene-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadec-13-en-15-one
CID 122371389
1-[(1S,2S,5S,6R,7R,8R,9S,10R,13R,14S)-6,8,9,13,14-pentahydroxy-11,11-dimethyl-5-prop-1-en-2-yl-12-(triazol-1-yl)-16-oxatetracyclo[6.6.2.01,10.02,7]hexadecan-7-yl]ethanone
CID 130307559
(1R,5S,8R,13R,14S)-6-(hydroxymethyl)-11,11,16,16-tetramethyl-10,12,21-trioxahexacyclo[11.6.2.01,15.02,8.05,9.08,13]henicosan-14-ol
CID 56926395
[(1S,2S,4R,5R,7R,8S,9S,10S,11R)-4,9,10-trihydroxy-12,12-dimethyl-6-methylidene-15-oxo-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadec-13-en-7-yl] acetate
CID 122371387

Frequently Asked Questions

What is the IUPAC name of (1S,2S,5S,6R,11S,12R,13R,19R)-19-acetyl-13-ethyl-11-hydroxy-8,8,13-trimethyl-5-prop-1-en-2-yl-7,9,18-trioxapentacyclo[8.6.2.12,6.01,12.010,19]nonadec-14-en-16-one?
The IUPAC name of (1S,2S,5S,6R,11S,12R,13R,19R)-19-acetyl-13-ethyl-11-hydroxy-8,8,13-trimethyl-5-prop-1-en-2-yl-7,9,18-trioxapentacyclo[8.6.2.12,6.01,12.010,19]nonadec-14-en-16-one (CID 130307658) is (1S,2S,5S,6R,11S,12R,13R,19R)-19-acetyl-13-ethyl-11-hydroxy-8,8,13-trimethyl-5-prop-1-en-2-yl-7,9,18-trioxapentacyclo[8.6.2.12,6.01,12.010,19]nonadec-14-en-16-one.
What is the SMILES notation for (1S,2S,5S,6R,11S,12R,13R,19R)-19-acetyl-13-ethyl-11-hydroxy-8,8,13-trimethyl-5-prop-1-en-2-yl-7,9,18-trioxapentacyclo[8.6.2.12,6.01,12.010,19]nonadec-14-en-16-one?
The canonical SMILES for (1S,2S,5S,6R,11S,12R,13R,19R)-19-acetyl-13-ethyl-11-hydroxy-8,8,13-trimethyl-5-prop-1-en-2-yl-7,9,18-trioxapentacyclo[8.6.2.12,6.01,12.010,19]nonadec-14-en-16-one is C=C(C)[C@@H]1CC[C@H]2[C@@]34COC5(OC(C)(C)O[C@H]1[C@@]25C(C)=O)C(O)[C@@H]3[C@](C)(CC)C=CC4=O.
What is the InChIKey of (1S,2S,5S,6R,11S,12R,13R,19R)-19-acetyl-13-ethyl-11-hydroxy-8,8,13-trimethyl-5-prop-1-en-2-yl-7,9,18-trioxapentacyclo[8.6.2.12,6.01,12.010,19]nonadec-14-en-16-one?
The InChIKey is XNKKGKPBXMBMOR-PCXSKWPDSA-N. The full InChI is InChI=1S/C26H36O6/c1-8-23(7)12-11-18(28)24-13-30-26(20(29)19(23)24)25(15(4)27)17(24)10-9-16(14(2)3)21(25)31-22(5,6)32-26/h11-12,16-17,19-21,29H,2,8-10,13H2,1,3-7H3/t16-,17-,19+,20?,21+,23+,24+,25+,26?/m0/s1.
What are the key properties of (1S,2S,5S,6R,11S,12R,13R,19R)-19-acetyl-13-ethyl-11-hydroxy-8,8,13-trimethyl-5-prop-1-en-2-yl-7,9,18-trioxapentacyclo[8.6.2.12,6.01,12.010,19]nonadec-14-en-16-one?
(1S,2S,5S,6R,11S,12R,13R,19R)-19-acetyl-13-ethyl-11-hydroxy-8,8,13-trimethyl-5-prop-1-en-2-yl-7,9,18-trioxapentacyclo[8.6.2.12,6.01,12.010,19]nonadec-14-en-16-one has a molecular weight of 444.57 g/mol, XLogP of 3.57, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,5S,6R,11S,12R,13R,19R)-19-acetyl-13-ethyl-11-hydroxy-8,8,13-trimethyl-5-prop-1-en-2-yl-7,9,18-trioxapentacyclo[8.6.2.12,6.01,12.010,19]nonadec-14-en-16-one is sourced from PubChem (CID 130307658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).