[(1S,2S,5R,6S,9S,10S,11S,12R,14S)-6,12-diacetyloxy-1,5,11-trimethyl-17-oxatetracyclo[10.4.1.02,10.05,9]heptadecan-14-yl] acetate

C25H38O7 — CID 98509428

IUPAC[(1S,2S,5R,6S,9S,10S,11S,12R,14S)-6,12-diacetyloxy-1,5,11-trimethyl-17-oxatetracyclo[10.4.1.02,10.05,9]heptadecan-14-yl] acetate
SMILESCC(=O)O[C@H]1CC[C@]2(C)O[C@@](OC(C)=O)(C1)[C@@H](C)[C@H]1[C@@H]3CC[C@H](OC(C)=O)[C@]3(C)CC[C@@H]12
InChIInChI=1S/C25H38O7/c1-14-22-19-7-8-21(30-16(3)27)23(19,5)11-10-20(22)24(6)12-9-18(29-15(2)26)13-25(14,32-24)31-17(4)28/h14,18-22H,7-13H2,1-6H3/t14-,18-,19-,20-,21-,22-,23+,24-,25-/m0/s1
InChIKeyMAIRNOZOLLQOQZ-ZGXQKNMLSA-N
MW450.57 g/mol
LogP4.16
Rot. Bonds3

About [(1S,2S,5R,6S,9S,10S,11S,12R,14S)-6,12-diacetyloxy-1,5,11-trimethyl-17-oxatetracyclo[10.4.1.02,10.05,9]heptadecan-14-yl] acetate

[(1S,2S,5R,6S,9S,10S,11S,12R,14S)-6,12-diacetyloxy-1,5,11-trimethyl-17-oxatetracyclo[10.4.1.02,10.05,9]heptadecan-14-yl] acetate (PubChem CID 98509428) has the molecular formula C25H38O7 and a molecular weight of 450.57 g/mol. Its IUPAC name is [(1S,2S,5R,6S,9S,10S,11S,12R,14S)-6,12-diacetyloxy-1,5,11-trimethyl-17-oxatetracyclo[10.4.1.02,10.05,9]heptadecan-14-yl] acetate.

Molecular Properties

Compound Name[(1S,2S,5R,6S,9S,10S,11S,12R,14S)-6,12-diacetyloxy-1,5,11-trimethyl-17-oxatetracyclo[10.4.1.02,10.05,9]heptadecan-14-yl] acetate
PubChem CID98509428
Molecular FormulaC25H38O7
Molecular Weight450.57 g/mol
Exact Mass450.26
IUPAC Name[(1S,2S,5R,6S,9S,10S,11S,12R,14S)-6,12-diacetyloxy-1,5,11-trimethyl-17-oxatetracyclo[10.4.1.02,10.05,9]heptadecan-14-yl] acetate
SMILESCC(=O)O[C@H]1CC[C@]2(C)O[C@@](OC(C)=O)(C1)[C@@H](C)[C@H]1[C@@H]3CC[C@H](OC(C)=O)[C@]3(C)CC[C@@H]12
InChIInChI=1S/C25H38O7/c1-14-22-19-7-8-21(30-16(3)27)23(19,5)11-10-20(22)24(6)12-9-18(29-15(2)26)13-25(14,32-24)31-17(4)28/h14,18-22H,7-13H2,1-6H3/t14-,18-,19-,20-,21-,22-,23+,24-,25-/m0/s1
InChIKeyMAIRNOZOLLQOQZ-ZGXQKNMLSA-N
XLogP4.16
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.57
LogP ≤ 54.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [(1S,2S,5R,6S,9S,10S,11S,12R,14S)-6,12-diacetyloxy-1,5,11-trimethyl-17-oxatetracyclo[10.4.1.02,10.05,9]heptadecan-14-yl] acetate with MolForge

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Related Compounds

[(1S,2S,4R,6S,9R,10S,13S,14S,17S)-14-acetyloxy-9,13-dimethyl-3-oxapentacyclo[8.7.0.02,4.04,9.013,17]heptadecan-6-yl] acetate
CID 100932562
[(1R,5S,6S,12S,13R,15S)-6-acetyloxy-13-bromo-5-methyl-19-oxapentacyclo[10.5.2.01,13.02,10.05,9]nonadecan-15-yl] acetate
CID 58868784
(3-acetyloxy-3a,5b,10-trimethyl-1,2,3,4,5,5a,6,7,8,9,10a,10b-dodecahydrocyclopenta[a]fluoren-8-yl) acetate
CID 3892665
[(3S,3aS,5aS,5bR,8S,10aR,10bS)-3-acetyloxy-3a,5b-dimethyl-1,2,3,4,5,5a,6,7,8,9,10a,10b-dodecahydrocyclopenta[a]fluoren-8-yl] acetate
CID 10948400
[(1R,2R,5R,7R,9S,11S,12S,15R,16S)-15-acetyloxy-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-5-yl] acetate
CID 125035500
[3-acetyloxy-9a-hydroxy-10-(hydroxymethyl)-3a,5b-dimethyl-2,3,4,5,5a,6,7,8,9,10,10a,10b-dodecahydro-1H-cyclopenta[a]fluoren-8-yl] acetate
CID 4286649
[(3S,5S,7S,8R,9S,10R,13S,14S,17S)-17-acetyloxy-7-bromo-10,13-dimethyl-6-oxo-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 154292389
[(5S,6R,8R,9S,10R,13S,14S)-17-acetyloxy-6-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 134882960
[(3S,8R,9S,10R,13S,14S,17R)-17-acetyloxy-10,13-dimethyl-6-oxo-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 154186895
[(3S,8R,9S,10R,13R,14S,17S)-17-acetyloxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 91873443
[(3S,5S,6R,8S,9S,10R,13S,14S,17S)-17-acetyloxy-5-hydroxy-6,10,13-trimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 154380678
[(3S,7R,8R,9S,10R,13S,14S,17S)-17-acetyloxy-7-hydroxy-7,10,13-trimethyl-1,2,3,4,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 10916485

Frequently Asked Questions

What is the IUPAC name of [(1S,2S,5R,6S,9S,10S,11S,12R,14S)-6,12-diacetyloxy-1,5,11-trimethyl-17-oxatetracyclo[10.4.1.02,10.05,9]heptadecan-14-yl] acetate?
The IUPAC name of [(1S,2S,5R,6S,9S,10S,11S,12R,14S)-6,12-diacetyloxy-1,5,11-trimethyl-17-oxatetracyclo[10.4.1.02,10.05,9]heptadecan-14-yl] acetate (CID 98509428) is [(1S,2S,5R,6S,9S,10S,11S,12R,14S)-6,12-diacetyloxy-1,5,11-trimethyl-17-oxatetracyclo[10.4.1.02,10.05,9]heptadecan-14-yl] acetate.
What is the SMILES notation for [(1S,2S,5R,6S,9S,10S,11S,12R,14S)-6,12-diacetyloxy-1,5,11-trimethyl-17-oxatetracyclo[10.4.1.02,10.05,9]heptadecan-14-yl] acetate?
The canonical SMILES for [(1S,2S,5R,6S,9S,10S,11S,12R,14S)-6,12-diacetyloxy-1,5,11-trimethyl-17-oxatetracyclo[10.4.1.02,10.05,9]heptadecan-14-yl] acetate is CC(=O)O[C@H]1CC[C@]2(C)O[C@@](OC(C)=O)(C1)[C@@H](C)[C@H]1[C@@H]3CC[C@H](OC(C)=O)[C@]3(C)CC[C@@H]12.
What is the InChIKey of [(1S,2S,5R,6S,9S,10S,11S,12R,14S)-6,12-diacetyloxy-1,5,11-trimethyl-17-oxatetracyclo[10.4.1.02,10.05,9]heptadecan-14-yl] acetate?
The InChIKey is MAIRNOZOLLQOQZ-ZGXQKNMLSA-N. The full InChI is InChI=1S/C25H38O7/c1-14-22-19-7-8-21(30-16(3)27)23(19,5)11-10-20(22)24(6)12-9-18(29-15(2)26)13-25(14,32-24)31-17(4)28/h14,18-22H,7-13H2,1-6H3/t14-,18-,19-,20-,21-,22-,23+,24-,25-/m0/s1.
What are the key properties of [(1S,2S,5R,6S,9S,10S,11S,12R,14S)-6,12-diacetyloxy-1,5,11-trimethyl-17-oxatetracyclo[10.4.1.02,10.05,9]heptadecan-14-yl] acetate?
[(1S,2S,5R,6S,9S,10S,11S,12R,14S)-6,12-diacetyloxy-1,5,11-trimethyl-17-oxatetracyclo[10.4.1.02,10.05,9]heptadecan-14-yl] acetate has a molecular weight of 450.57 g/mol, XLogP of 4.16, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S,5R,6S,9S,10S,11S,12R,14S)-6,12-diacetyloxy-1,5,11-trimethyl-17-oxatetracyclo[10.4.1.02,10.05,9]heptadecan-14-yl] acetate is sourced from PubChem (CID 98509428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).