[(1S,3R,6S,8R,9S,10S,11S)-9,11-diacetyloxy-1-hydroxy-3,17,17-trimethyl-7-methylidene-2-oxo-15-oxatetracyclo[8.5.2.03,8.013,16]heptadec-13(16)-en-6-yl] acetate

C26H34O9 — CID 66552546

IUPAC[(1S,3R,6S,8R,9S,10S,11S)-9,11-diacetyloxy-1-hydroxy-3,17,17-trimethyl-7-methylidene-2-oxo-15-oxatetracyclo[8.5.2.03,8.013,16]heptadec-13(16)-en-6-yl] acetate
SMILESC=C1[C@@H](OC(C)=O)CC[C@@]2(C)C(=O)[C@@]3(O)OCC4=C3C(C)(C)[C@H]([C@@H](OC(C)=O)[C@H]12)[C@@H](OC(C)=O)C4
InChIInChI=1S/C26H34O9/c1-12-17(33-13(2)27)8-9-25(7)19(12)21(35-15(4)29)20-18(34-14(3)28)10-16-11-32-26(31,23(25)30)22(16)24(20,5)6/h17-21,31H,1,8-11H2,2-7H3/t17-,18-,19-,20-,21-,25+,26-/m0/s1
InChIKeyNORKFFUVFFCEMF-VDNNVHGOSA-N
MW490.55 g/mol
LogP2.40
Rot. Bonds3

About [(1S,3R,6S,8R,9S,10S,11S)-9,11-diacetyloxy-1-hydroxy-3,17,17-trimethyl-7-methylidene-2-oxo-15-oxatetracyclo[8.5.2.03,8.013,16]heptadec-13(16)-en-6-yl] acetate

[(1S,3R,6S,8R,9S,10S,11S)-9,11-diacetyloxy-1-hydroxy-3,17,17-trimethyl-7-methylidene-2-oxo-15-oxatetracyclo[8.5.2.03,8.013,16]heptadec-13(16)-en-6-yl] acetate (PubChem CID 66552546) has the molecular formula C26H34O9 and a molecular weight of 490.55 g/mol. Its IUPAC name is [(1S,3R,6S,8R,9S,10S,11S)-9,11-diacetyloxy-1-hydroxy-3,17,17-trimethyl-7-methylidene-2-oxo-15-oxatetracyclo[8.5.2.03,8.013,16]heptadec-13(16)-en-6-yl] acetate.

Molecular Properties

Compound Name[(1S,3R,6S,8R,9S,10S,11S)-9,11-diacetyloxy-1-hydroxy-3,17,17-trimethyl-7-methylidene-2-oxo-15-oxatetracyclo[8.5.2.03,8.013,16]heptadec-13(16)-en-6-yl] acetate
PubChem CID66552546
Molecular FormulaC26H34O9
Molecular Weight490.55 g/mol
Exact Mass490.22
IUPAC Name[(1S,3R,6S,8R,9S,10S,11S)-9,11-diacetyloxy-1-hydroxy-3,17,17-trimethyl-7-methylidene-2-oxo-15-oxatetracyclo[8.5.2.03,8.013,16]heptadec-13(16)-en-6-yl] acetate
SMILESC=C1[C@@H](OC(C)=O)CC[C@@]2(C)C(=O)[C@@]3(O)OCC4=C3C(C)(C)[C@H]([C@@H](OC(C)=O)[C@H]12)[C@@H](OC(C)=O)C4
InChIInChI=1S/C26H34O9/c1-12-17(33-13(2)27)8-9-25(7)19(12)21(35-15(4)29)20-18(34-14(3)28)10-16-11-32-26(31,23(25)30)22(16)24(20,5)6/h17-21,31H,1,8-11H2,2-7H3/t17-,18-,19-,20-,21-,25+,26-/m0/s1
InChIKeyNORKFFUVFFCEMF-VDNNVHGOSA-N
XLogP2.40
TPSA125.43 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.55
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze [(1S,3R,6S,8R,9S,10S,11S)-9,11-diacetyloxy-1-hydroxy-3,17,17-trimethyl-7-methylidene-2-oxo-15-oxatetracyclo[8.5.2.03,8.013,16]heptadec-13(16)-en-6-yl] acetate with MolForge

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Related Compounds

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[(1R,4R,4aS,5R,8R,11Z,12aS)-5-acetyloxy-4-hydroxy-4,11-dimethyl-7-methylidene-1-propan-2-yl-1,2,3,4a,5,6,8,9,10,12a-decahydrobenzo[10]annulen-8-yl] acetate
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Frequently Asked Questions

What is the IUPAC name of [(1S,3R,6S,8R,9S,10S,11S)-9,11-diacetyloxy-1-hydroxy-3,17,17-trimethyl-7-methylidene-2-oxo-15-oxatetracyclo[8.5.2.03,8.013,16]heptadec-13(16)-en-6-yl] acetate?
The IUPAC name of [(1S,3R,6S,8R,9S,10S,11S)-9,11-diacetyloxy-1-hydroxy-3,17,17-trimethyl-7-methylidene-2-oxo-15-oxatetracyclo[8.5.2.03,8.013,16]heptadec-13(16)-en-6-yl] acetate (CID 66552546) is [(1S,3R,6S,8R,9S,10S,11S)-9,11-diacetyloxy-1-hydroxy-3,17,17-trimethyl-7-methylidene-2-oxo-15-oxatetracyclo[8.5.2.03,8.013,16]heptadec-13(16)-en-6-yl] acetate.
What is the SMILES notation for [(1S,3R,6S,8R,9S,10S,11S)-9,11-diacetyloxy-1-hydroxy-3,17,17-trimethyl-7-methylidene-2-oxo-15-oxatetracyclo[8.5.2.03,8.013,16]heptadec-13(16)-en-6-yl] acetate?
The canonical SMILES for [(1S,3R,6S,8R,9S,10S,11S)-9,11-diacetyloxy-1-hydroxy-3,17,17-trimethyl-7-methylidene-2-oxo-15-oxatetracyclo[8.5.2.03,8.013,16]heptadec-13(16)-en-6-yl] acetate is C=C1[C@@H](OC(C)=O)CC[C@@]2(C)C(=O)[C@@]3(O)OCC4=C3C(C)(C)[C@H]([C@@H](OC(C)=O)[C@H]12)[C@@H](OC(C)=O)C4.
What is the InChIKey of [(1S,3R,6S,8R,9S,10S,11S)-9,11-diacetyloxy-1-hydroxy-3,17,17-trimethyl-7-methylidene-2-oxo-15-oxatetracyclo[8.5.2.03,8.013,16]heptadec-13(16)-en-6-yl] acetate?
The InChIKey is NORKFFUVFFCEMF-VDNNVHGOSA-N. The full InChI is InChI=1S/C26H34O9/c1-12-17(33-13(2)27)8-9-25(7)19(12)21(35-15(4)29)20-18(34-14(3)28)10-16-11-32-26(31,23(25)30)22(16)24(20,5)6/h17-21,31H,1,8-11H2,2-7H3/t17-,18-,19-,20-,21-,25+,26-/m0/s1.
What are the key properties of [(1S,3R,6S,8R,9S,10S,11S)-9,11-diacetyloxy-1-hydroxy-3,17,17-trimethyl-7-methylidene-2-oxo-15-oxatetracyclo[8.5.2.03,8.013,16]heptadec-13(16)-en-6-yl] acetate?
[(1S,3R,6S,8R,9S,10S,11S)-9,11-diacetyloxy-1-hydroxy-3,17,17-trimethyl-7-methylidene-2-oxo-15-oxatetracyclo[8.5.2.03,8.013,16]heptadec-13(16)-en-6-yl] acetate has a molecular weight of 490.55 g/mol, XLogP of 2.40, 3 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,3R,6S,8R,9S,10S,11S)-9,11-diacetyloxy-1-hydroxy-3,17,17-trimethyl-7-methylidene-2-oxo-15-oxatetracyclo[8.5.2.03,8.013,16]heptadec-13(16)-en-6-yl] acetate is sourced from PubChem (CID 66552546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).