[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-9-[3-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)propanoyloxy]-4,12-diacetyloxy-1,15-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] cyclohexanecarboxylate

C44H64O12 — CID 11181905

IUPAC[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-9-[3-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)propanoyloxy]-4,12-diacetyloxy-1,15-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] cyclohexanecarboxylate
SMILESCC(=O)O[C@H]1C(=O)[C@]2(C)[C@@H](OC(=O)CCC3CCC4CCCCC4C3)C[C@H]3OC[C@@]3(OC(C)=O)[C@H]2[C@H](OC(=O)C2CCCCC2)[C@]2(O)C[C@H](O)C(C)=C1C2(C)C
InChIInChI=1S/C44H64O12/c1-24-31(47)22-44(51)39(55-40(50)29-13-8-7-9-14-29)37-42(6,38(49)36(53-25(2)45)35(24)41(44,4)5)32(21-33-43(37,23-52-33)56-26(3)46)54-34(48)19-17-27-16-18-28-12-10-11-15-30(28)20-27/h27-33,36-37,39,47,51H,7-23H2,1-6H3/t27?,28?,30?,31-,32-,33+,36+,37-,39-,42+,43-,44+/m0/s1
InChIKeyIBQIONGNMRNFST-MADAAADLSA-N
MW784.98 g/mol
LogP5.86
Rot. Bonds8

About [(1S,2S,3R,4S,7R,9S,10S,12R,15S)-9-[3-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)propanoyloxy]-4,12-diacetyloxy-1,15-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] cyclohexanecarboxylate

[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-9-[3-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)propanoyloxy]-4,12-diacetyloxy-1,15-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] cyclohexanecarboxylate (PubChem CID 11181905) has the molecular formula C44H64O12 and a molecular weight of 784.98 g/mol. Its IUPAC name is [(1S,2S,3R,4S,7R,9S,10S,12R,15S)-9-[3-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)propanoyloxy]-4,12-diacetyloxy-1,15-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] cyclohexanecarboxylate.

Molecular Properties

Compound Name[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-9-[3-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)propanoyloxy]-4,12-diacetyloxy-1,15-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] cyclohexanecarboxylate
PubChem CID11181905
Molecular FormulaC44H64O12
Molecular Weight784.98 g/mol
Exact Mass784.44
IUPAC Name[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-9-[3-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)propanoyloxy]-4,12-diacetyloxy-1,15-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] cyclohexanecarboxylate
SMILESCC(=O)O[C@H]1C(=O)[C@]2(C)[C@@H](OC(=O)CCC3CCC4CCCCC4C3)C[C@H]3OC[C@@]3(OC(C)=O)[C@H]2[C@H](OC(=O)C2CCCCC2)[C@]2(O)C[C@H](O)C(C)=C1C2(C)C
InChIInChI=1S/C44H64O12/c1-24-31(47)22-44(51)39(55-40(50)29-13-8-7-9-14-29)37-42(6,38(49)36(53-25(2)45)35(24)41(44,4)5)32(21-33-43(37,23-52-33)56-26(3)46)54-34(48)19-17-27-16-18-28-12-10-11-15-30(28)20-27/h27-33,36-37,39,47,51H,7-23H2,1-6H3/t27?,28?,30?,31-,32-,33+,36+,37-,39-,42+,43-,44+/m0/s1
InChIKeyIBQIONGNMRNFST-MADAAADLSA-N
XLogP5.86
TPSA171.96 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500784.98
LogP ≤ 55.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze [(1S,2S,3R,4S,7R,9S,10S,12R,15S)-9-[3-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)propanoyloxy]-4,12-diacetyloxy-1,15-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] cyclohexanecarboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S,2S,3R,4S,7R,9S,10S,12R,15S)-9-[3-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)propanoyloxy]-4,12-diacetyloxy-1,15-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] cyclohexanecarboxylate?
The IUPAC name of [(1S,2S,3R,4S,7R,9S,10S,12R,15S)-9-[3-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)propanoyloxy]-4,12-diacetyloxy-1,15-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] cyclohexanecarboxylate (CID 11181905) is [(1S,2S,3R,4S,7R,9S,10S,12R,15S)-9-[3-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)propanoyloxy]-4,12-diacetyloxy-1,15-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] cyclohexanecarboxylate.
What is the SMILES notation for [(1S,2S,3R,4S,7R,9S,10S,12R,15S)-9-[3-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)propanoyloxy]-4,12-diacetyloxy-1,15-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] cyclohexanecarboxylate?
The canonical SMILES for [(1S,2S,3R,4S,7R,9S,10S,12R,15S)-9-[3-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)propanoyloxy]-4,12-diacetyloxy-1,15-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] cyclohexanecarboxylate is CC(=O)O[C@H]1C(=O)[C@]2(C)[C@@H](OC(=O)CCC3CCC4CCCCC4C3)C[C@H]3OC[C@@]3(OC(C)=O)[C@H]2[C@H](OC(=O)C2CCCCC2)[C@]2(O)C[C@H](O)C(C)=C1C2(C)C.
What is the InChIKey of [(1S,2S,3R,4S,7R,9S,10S,12R,15S)-9-[3-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)propanoyloxy]-4,12-diacetyloxy-1,15-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] cyclohexanecarboxylate?
The InChIKey is IBQIONGNMRNFST-MADAAADLSA-N. The full InChI is InChI=1S/C44H64O12/c1-24-31(47)22-44(51)39(55-40(50)29-13-8-7-9-14-29)37-42(6,38(49)36(53-25(2)45)35(24)41(44,4)5)32(21-33-43(37,23-52-33)56-26(3)46)54-34(48)19-17-27-16-18-28-12-10-11-15-30(28)20-27/h27-33,36-37,39,47,51H,7-23H2,1-6H3/t27?,28?,30?,31-,32-,33+,36+,37-,39-,42+,43-,44+/m0/s1.
What are the key properties of [(1S,2S,3R,4S,7R,9S,10S,12R,15S)-9-[3-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)propanoyloxy]-4,12-diacetyloxy-1,15-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] cyclohexanecarboxylate?
[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-9-[3-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)propanoyloxy]-4,12-diacetyloxy-1,15-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] cyclohexanecarboxylate has a molecular weight of 784.98 g/mol, XLogP of 5.86, 8 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S,3R,4S,7R,9S,10S,12R,15S)-9-[3-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)propanoyloxy]-4,12-diacetyloxy-1,15-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] cyclohexanecarboxylate is sourced from PubChem (CID 11181905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).