[(1S,2S,5R,6R,7S,8S,9R,10R,12S,13R,15S)-6-acetyloxy-7-hydroxy-9-(hydroxymethyl)-4,5,7,10,14,14-hexamethyl-18-oxo-19,20-dioxahexacyclo[10.5.2.12,8.01,13.02,10.05,9]icos-3-en-15-yl] acetate

C29H40O9 — CID 177458723

IUPAC[(1S,2S,5R,6R,7S,8S,9R,10R,12S,13R,15S)-6-acetyloxy-7-hydroxy-9-(hydroxymethyl)-4,5,7,10,14,14-hexamethyl-18-oxo-19,20-dioxahexacyclo[10.5.2.12,8.01,13.02,10.05,9]icos-3-en-15-yl] acetate
SMILESCC(=O)O[C@H]1CC[C@@]23C(=O)O[C@@H](C[C@@]4(C)[C@@]25C=C(C)[C@@]2(C)[C@@H](OC(C)=O)[C@@](C)(O)[C@@H](O5)[C@@]42CO)[C@@H]3C1(C)C
InChIInChI=1S/C29H40O9/c1-14-11-29-24(6,28(13-30)21(38-29)26(8,34)20(25(14,28)7)36-16(3)32)12-17-19-23(4,5)18(35-15(2)31)9-10-27(19,29)22(33)37-17/h11,17-21,30,34H,9-10,12-13H2,1-8H3/t17-,18-,19+,20+,21+,24+,25-,26+,27+,28-,29-/m0/s1
InChIKeyLCMLUEPHSGCXCA-LXVWSLGKSA-N
MW532.63 g/mol
LogP2.45
Rot. Bonds3

About [(1S,2S,5R,6R,7S,8S,9R,10R,12S,13R,15S)-6-acetyloxy-7-hydroxy-9-(hydroxymethyl)-4,5,7,10,14,14-hexamethyl-18-oxo-19,20-dioxahexacyclo[10.5.2.12,8.01,13.02,10.05,9]icos-3-en-15-yl] acetate

[(1S,2S,5R,6R,7S,8S,9R,10R,12S,13R,15S)-6-acetyloxy-7-hydroxy-9-(hydroxymethyl)-4,5,7,10,14,14-hexamethyl-18-oxo-19,20-dioxahexacyclo[10.5.2.12,8.01,13.02,10.05,9]icos-3-en-15-yl] acetate (PubChem CID 177458723) has the molecular formula C29H40O9 and a molecular weight of 532.63 g/mol. Its IUPAC name is [(1S,2S,5R,6R,7S,8S,9R,10R,12S,13R,15S)-6-acetyloxy-7-hydroxy-9-(hydroxymethyl)-4,5,7,10,14,14-hexamethyl-18-oxo-19,20-dioxahexacyclo[10.5.2.12,8.01,13.02,10.05,9]icos-3-en-15-yl] acetate.

Molecular Properties

Compound Name[(1S,2S,5R,6R,7S,8S,9R,10R,12S,13R,15S)-6-acetyloxy-7-hydroxy-9-(hydroxymethyl)-4,5,7,10,14,14-hexamethyl-18-oxo-19,20-dioxahexacyclo[10.5.2.12,8.01,13.02,10.05,9]icos-3-en-15-yl] acetate
PubChem CID177458723
Molecular FormulaC29H40O9
Molecular Weight532.63 g/mol
Exact Mass532.27
IUPAC Name[(1S,2S,5R,6R,7S,8S,9R,10R,12S,13R,15S)-6-acetyloxy-7-hydroxy-9-(hydroxymethyl)-4,5,7,10,14,14-hexamethyl-18-oxo-19,20-dioxahexacyclo[10.5.2.12,8.01,13.02,10.05,9]icos-3-en-15-yl] acetate
SMILESCC(=O)O[C@H]1CC[C@@]23C(=O)O[C@@H](C[C@@]4(C)[C@@]25C=C(C)[C@@]2(C)[C@@H](OC(C)=O)[C@@](C)(O)[C@@H](O5)[C@@]42CO)[C@@H]3C1(C)C
InChIInChI=1S/C29H40O9/c1-14-11-29-24(6,28(13-30)21(38-29)26(8,34)20(25(14,28)7)36-16(3)32)12-17-19-23(4,5)18(35-15(2)31)9-10-27(19,29)22(33)37-17/h11,17-21,30,34H,9-10,12-13H2,1-8H3/t17-,18-,19+,20+,21+,24+,25-,26+,27+,28-,29-/m0/s1
InChIKeyLCMLUEPHSGCXCA-LXVWSLGKSA-N
XLogP2.45
TPSA128.59 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.63
LogP ≤ 52.45
H-Bond Donors ≤ 52
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,2S,5R,6R,7S,8S,9R,10R,12S,13R,15S)-6-acetyloxy-7-hydroxy-9-(hydroxymethyl)-4,5,7,10,14,14-hexamethyl-18-oxo-19,20-dioxahexacyclo[10.5.2.12,8.01,13.02,10.05,9]icos-3-en-15-yl] acetate with MolForge

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Related Compounds

methyl (1S,2S,5R,6R,7S,8S,9S,10R,12S,15S)-6,15-diacetyloxy-7-hydroxy-4,5,7,10,14,14-hexamethyl-18-oxo-19,20-dioxahexacyclo[10.5.2.12,8.01,13.02,10.05,9]icos-3-ene-9-carboxylate
CID 139585192
methyl (1S,2S,5S,7R,9S,10R,12R,13S,15R)-15-acetyloxy-7-hydroxy-4,5,7,10,14,14-hexamethyl-6,8,18-trioxo-19-oxapentacyclo[10.5.2.01,13.02,10.05,9]nonadec-3-ene-9-carboxylate
CID 38348372
methyl (1R,4S,5R,7S,9S,10R,12R,13S,15R)-15-acetyloxy-4,5,7,10,14,14-hexamethyl-6,8,18-trioxo-19,20-dioxahexacyclo[10.5.2.14,7.01,13.02,10.05,9]icos-2-ene-9-carboxylate
CID 139587090
methyl (1S,5R,7R,9R,10S,12S,15S)-15-acetyloxy-7-hydroxy-5,7,10,14,14-pentamethyl-4-methylidene-6,8,18-trioxo-19-oxapentacyclo[10.5.2.01,13.02,10.05,9]nonadec-2-ene-9-carboxylate
CID 101252259
methyl (1R,2S,5R,9R,10S,12S,15S)-8,15-diacetyloxy-4,5,7,10,14,14-hexamethyl-6,18-dioxo-19-oxapentacyclo[10.5.2.01,13.02,10.05,9]nonadeca-3,7-diene-9-carboxylate
CID 101252251
[(2S,4aS,5R,8aS)-5-[2-(furan-3-yl)ethyl]-5-hydroxy-1,1,4a,6-tetramethyl-8-oxo-2,3,4,8a-tetrahydronaphthalen-2-yl] acetate
CID 11581579
[(1R,4S,6S,7Z,11S)-6-acetyloxy-1,5,5,8-tetramethyl-12-oxabicyclo[9.1.0]dodec-7-en-4-yl] acetate
CID 162914606
[(1R,2R,4aR,5R,5'R,6S,8aS)-5'-(furan-3-yl)-1,4a,6-trihydroxy-1,6,8a-trimethyl-2'-oxospiro[3,4,7,8-tetrahydro-2H-naphthalene-5,3'-oxolane]-2-yl] acetate
CID 162865620
[(1S,3R,5S,8S,13R,14S,17R)-3-hydroxy-5,9,9,13,14,17,20,20-octamethyl-2-oxo-22-oxahexacyclo[15.5.1.01,14.04,13.05,10.021,23]tricosan-8-yl] acetate
CID 58503103
(5-acetyloxy-6a,7-dihydroxy-4,4,8,11b-tetramethyl-9-oxo-1,2,3,4a,5,6,7,10a,11,11a-decahydronaphtho[2,1-f][1]benzofuran-3-yl) acetate
CID 162926440
[(1S,3R,8R,10S,11R,14S,16S,17R)-17-acetyloxy-5,11,15,15-tetramethyl-6-oxo-2,7-dioxapentacyclo[8.8.0.01,3.04,8.011,16]octadec-4-en-14-yl] acetate
CID 162837242
[(1S,8S,11S,13R,18S,19R)-13-hydroxy-14,14,18-trimethyl-9-oxo-4,10-dioxapentacyclo[9.7.1.03,7.08,19.013,18]nonadeca-3(7),5-dien-17-yl] acetate
CID 154790660

Frequently Asked Questions

What is the IUPAC name of [(1S,2S,5R,6R,7S,8S,9R,10R,12S,13R,15S)-6-acetyloxy-7-hydroxy-9-(hydroxymethyl)-4,5,7,10,14,14-hexamethyl-18-oxo-19,20-dioxahexacyclo[10.5.2.12,8.01,13.02,10.05,9]icos-3-en-15-yl] acetate?
The IUPAC name of [(1S,2S,5R,6R,7S,8S,9R,10R,12S,13R,15S)-6-acetyloxy-7-hydroxy-9-(hydroxymethyl)-4,5,7,10,14,14-hexamethyl-18-oxo-19,20-dioxahexacyclo[10.5.2.12,8.01,13.02,10.05,9]icos-3-en-15-yl] acetate (CID 177458723) is [(1S,2S,5R,6R,7S,8S,9R,10R,12S,13R,15S)-6-acetyloxy-7-hydroxy-9-(hydroxymethyl)-4,5,7,10,14,14-hexamethyl-18-oxo-19,20-dioxahexacyclo[10.5.2.12,8.01,13.02,10.05,9]icos-3-en-15-yl] acetate.
What is the SMILES notation for [(1S,2S,5R,6R,7S,8S,9R,10R,12S,13R,15S)-6-acetyloxy-7-hydroxy-9-(hydroxymethyl)-4,5,7,10,14,14-hexamethyl-18-oxo-19,20-dioxahexacyclo[10.5.2.12,8.01,13.02,10.05,9]icos-3-en-15-yl] acetate?
The canonical SMILES for [(1S,2S,5R,6R,7S,8S,9R,10R,12S,13R,15S)-6-acetyloxy-7-hydroxy-9-(hydroxymethyl)-4,5,7,10,14,14-hexamethyl-18-oxo-19,20-dioxahexacyclo[10.5.2.12,8.01,13.02,10.05,9]icos-3-en-15-yl] acetate is CC(=O)O[C@H]1CC[C@@]23C(=O)O[C@@H](C[C@@]4(C)[C@@]25C=C(C)[C@@]2(C)[C@@H](OC(C)=O)[C@@](C)(O)[C@@H](O5)[C@@]42CO)[C@@H]3C1(C)C.
What is the InChIKey of [(1S,2S,5R,6R,7S,8S,9R,10R,12S,13R,15S)-6-acetyloxy-7-hydroxy-9-(hydroxymethyl)-4,5,7,10,14,14-hexamethyl-18-oxo-19,20-dioxahexacyclo[10.5.2.12,8.01,13.02,10.05,9]icos-3-en-15-yl] acetate?
The InChIKey is LCMLUEPHSGCXCA-LXVWSLGKSA-N. The full InChI is InChI=1S/C29H40O9/c1-14-11-29-24(6,28(13-30)21(38-29)26(8,34)20(25(14,28)7)36-16(3)32)12-17-19-23(4,5)18(35-15(2)31)9-10-27(19,29)22(33)37-17/h11,17-21,30,34H,9-10,12-13H2,1-8H3/t17-,18-,19+,20+,21+,24+,25-,26+,27+,28-,29-/m0/s1.
What are the key properties of [(1S,2S,5R,6R,7S,8S,9R,10R,12S,13R,15S)-6-acetyloxy-7-hydroxy-9-(hydroxymethyl)-4,5,7,10,14,14-hexamethyl-18-oxo-19,20-dioxahexacyclo[10.5.2.12,8.01,13.02,10.05,9]icos-3-en-15-yl] acetate?
[(1S,2S,5R,6R,7S,8S,9R,10R,12S,13R,15S)-6-acetyloxy-7-hydroxy-9-(hydroxymethyl)-4,5,7,10,14,14-hexamethyl-18-oxo-19,20-dioxahexacyclo[10.5.2.12,8.01,13.02,10.05,9]icos-3-en-15-yl] acetate has a molecular weight of 532.63 g/mol, XLogP of 2.45, 3 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S,5R,6R,7S,8S,9R,10R,12S,13R,15S)-6-acetyloxy-7-hydroxy-9-(hydroxymethyl)-4,5,7,10,14,14-hexamethyl-18-oxo-19,20-dioxahexacyclo[10.5.2.12,8.01,13.02,10.05,9]icos-3-en-15-yl] acetate is sourced from PubChem (CID 177458723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).