[(1S,2S,3R,4R,7S,8S,10R,13S,14R,15S,18S)-2,15-diacetyloxy-3-hydroxy-4,10,14-trimethyl-5-oxospiro[6,9-dioxatetracyclo[12.4.0.03,7.08,10]octadecane-18,2'-oxirane]-13-yl] acetate

C26H36O11 — CID 11692173

IUPAC[(1S,2S,3R,4R,7S,8S,10R,13S,14R,15S,18S)-2,15-diacetyloxy-3-hydroxy-4,10,14-trimethyl-5-oxospiro[6,9-dioxatetracyclo[12.4.0.03,7.08,10]octadecane-18,2'-oxirane]-13-yl] acetate
SMILESCC(=O)O[C@H]1CC[C@@]2(CO2)[C@@H]2[C@H](OC(C)=O)[C@]3(O)[C@@H](C)C(=O)O[C@H]3[C@@H]3O[C@]3(C)CC[C@H](OC(C)=O)[C@@]12C
InChIInChI=1S/C26H36O11/c1-12-22(30)36-21-20-23(5,37-20)9-7-16(33-13(2)27)24(6)17(34-14(3)28)8-10-25(11-32-25)18(24)19(26(12,21)31)35-15(4)29/h12,16-21,31H,7-11H2,1-6H3/t12-,16-,17-,18+,19-,20-,21-,23+,24-,25+,26+/m0/s1
InChIKeyBLEPLMPWNFVRAZ-UAXKXOAUSA-N
MW524.56 g/mol
LogP1.21
Rot. Bonds3

About [(1S,2S,3R,4R,7S,8S,10R,13S,14R,15S,18S)-2,15-diacetyloxy-3-hydroxy-4,10,14-trimethyl-5-oxospiro[6,9-dioxatetracyclo[12.4.0.03,7.08,10]octadecane-18,2'-oxirane]-13-yl] acetate

[(1S,2S,3R,4R,7S,8S,10R,13S,14R,15S,18S)-2,15-diacetyloxy-3-hydroxy-4,10,14-trimethyl-5-oxospiro[6,9-dioxatetracyclo[12.4.0.03,7.08,10]octadecane-18,2'-oxirane]-13-yl] acetate (PubChem CID 11692173) has the molecular formula C26H36O11 and a molecular weight of 524.56 g/mol. Its IUPAC name is [(1S,2S,3R,4R,7S,8S,10R,13S,14R,15S,18S)-2,15-diacetyloxy-3-hydroxy-4,10,14-trimethyl-5-oxospiro[6,9-dioxatetracyclo[12.4.0.03,7.08,10]octadecane-18,2'-oxirane]-13-yl] acetate.

Molecular Properties

Compound Name[(1S,2S,3R,4R,7S,8S,10R,13S,14R,15S,18S)-2,15-diacetyloxy-3-hydroxy-4,10,14-trimethyl-5-oxospiro[6,9-dioxatetracyclo[12.4.0.03,7.08,10]octadecane-18,2'-oxirane]-13-yl] acetate
PubChem CID11692173
Molecular FormulaC26H36O11
Molecular Weight524.56 g/mol
Exact Mass524.23
IUPAC Name[(1S,2S,3R,4R,7S,8S,10R,13S,14R,15S,18S)-2,15-diacetyloxy-3-hydroxy-4,10,14-trimethyl-5-oxospiro[6,9-dioxatetracyclo[12.4.0.03,7.08,10]octadecane-18,2'-oxirane]-13-yl] acetate
SMILESCC(=O)O[C@H]1CC[C@@]2(CO2)[C@@H]2[C@H](OC(C)=O)[C@]3(O)[C@@H](C)C(=O)O[C@H]3[C@@H]3O[C@]3(C)CC[C@H](OC(C)=O)[C@@]12C
InChIInChI=1S/C26H36O11/c1-12-22(30)36-21-20-23(5,37-20)9-7-16(33-13(2)27)24(6)17(34-14(3)28)8-10-25(11-32-25)18(24)19(26(12,21)31)35-15(4)29/h12,16-21,31H,7-11H2,1-6H3/t12-,16-,17-,18+,19-,20-,21-,23+,24-,25+,26+/m0/s1
InChIKeyBLEPLMPWNFVRAZ-UAXKXOAUSA-N
XLogP1.21
TPSA150.49 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.56
LogP ≤ 51.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze [(1S,2S,3R,4R,7S,8S,10R,13S,14R,15S,18S)-2,15-diacetyloxy-3-hydroxy-4,10,14-trimethyl-5-oxospiro[6,9-dioxatetracyclo[12.4.0.03,7.08,10]octadecane-18,2'-oxirane]-13-yl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S,2S,3R,4R,7S,8S,10R,13S,14R,15S,18S)-2,15-diacetyloxy-3-hydroxy-4,10,14-trimethyl-5-oxospiro[6,9-dioxatetracyclo[12.4.0.03,7.08,10]octadecane-18,2'-oxirane]-13-yl] acetate?
The IUPAC name of [(1S,2S,3R,4R,7S,8S,10R,13S,14R,15S,18S)-2,15-diacetyloxy-3-hydroxy-4,10,14-trimethyl-5-oxospiro[6,9-dioxatetracyclo[12.4.0.03,7.08,10]octadecane-18,2'-oxirane]-13-yl] acetate (CID 11692173) is [(1S,2S,3R,4R,7S,8S,10R,13S,14R,15S,18S)-2,15-diacetyloxy-3-hydroxy-4,10,14-trimethyl-5-oxospiro[6,9-dioxatetracyclo[12.4.0.03,7.08,10]octadecane-18,2'-oxirane]-13-yl] acetate.
What is the SMILES notation for [(1S,2S,3R,4R,7S,8S,10R,13S,14R,15S,18S)-2,15-diacetyloxy-3-hydroxy-4,10,14-trimethyl-5-oxospiro[6,9-dioxatetracyclo[12.4.0.03,7.08,10]octadecane-18,2'-oxirane]-13-yl] acetate?
The canonical SMILES for [(1S,2S,3R,4R,7S,8S,10R,13S,14R,15S,18S)-2,15-diacetyloxy-3-hydroxy-4,10,14-trimethyl-5-oxospiro[6,9-dioxatetracyclo[12.4.0.03,7.08,10]octadecane-18,2'-oxirane]-13-yl] acetate is CC(=O)O[C@H]1CC[C@@]2(CO2)[C@@H]2[C@H](OC(C)=O)[C@]3(O)[C@@H](C)C(=O)O[C@H]3[C@@H]3O[C@]3(C)CC[C@H](OC(C)=O)[C@@]12C.
What is the InChIKey of [(1S,2S,3R,4R,7S,8S,10R,13S,14R,15S,18S)-2,15-diacetyloxy-3-hydroxy-4,10,14-trimethyl-5-oxospiro[6,9-dioxatetracyclo[12.4.0.03,7.08,10]octadecane-18,2'-oxirane]-13-yl] acetate?
The InChIKey is BLEPLMPWNFVRAZ-UAXKXOAUSA-N. The full InChI is InChI=1S/C26H36O11/c1-12-22(30)36-21-20-23(5,37-20)9-7-16(33-13(2)27)24(6)17(34-14(3)28)8-10-25(11-32-25)18(24)19(26(12,21)31)35-15(4)29/h12,16-21,31H,7-11H2,1-6H3/t12-,16-,17-,18+,19-,20-,21-,23+,24-,25+,26+/m0/s1.
What are the key properties of [(1S,2S,3R,4R,7S,8S,10R,13S,14R,15S,18S)-2,15-diacetyloxy-3-hydroxy-4,10,14-trimethyl-5-oxospiro[6,9-dioxatetracyclo[12.4.0.03,7.08,10]octadecane-18,2'-oxirane]-13-yl] acetate?
[(1S,2S,3R,4R,7S,8S,10R,13S,14R,15S,18S)-2,15-diacetyloxy-3-hydroxy-4,10,14-trimethyl-5-oxospiro[6,9-dioxatetracyclo[12.4.0.03,7.08,10]octadecane-18,2'-oxirane]-13-yl] acetate has a molecular weight of 524.56 g/mol, XLogP of 1.21, 3 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S,3R,4R,7S,8S,10R,13S,14R,15S,18S)-2,15-diacetyloxy-3-hydroxy-4,10,14-trimethyl-5-oxospiro[6,9-dioxatetracyclo[12.4.0.03,7.08,10]octadecane-18,2'-oxirane]-13-yl] acetate is sourced from PubChem (CID 11692173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).