[(1S,3bR,4S,5R,5aS,10aR,10bR,12aS)-4-acetyloxy-3b,6,6,10a,12a-pentamethyl-2,8-dioxo-1-(5-oxooxolan-3-yl)-4,5,5a,10b,11,12-hexahydro-1H-indeno[5,4-g][2]benzoxepin-5-yl] acetate

C30H38O9 — CID 56969556

IUPAC[(1S,3bR,4S,5R,5aS,10aR,10bR,12aS)-4-acetyloxy-3b,6,6,10a,12a-pentamethyl-2,8-dioxo-1-(5-oxooxolan-3-yl)-4,5,5a,10b,11,12-hexahydro-1H-indeno[5,4-g][2]benzoxepin-5-yl] acetate
SMILESCC(=O)O[C@H]1[C@@H](OC(C)=O)[C@@]2(C)C3=CC(=O)[C@@H](C4COC(=O)C4)[C@]3(C)CC[C@@H]2[C@@]2(C)C=CC(=O)OC(C)(C)[C@H]12
InChIInChI=1S/C30H38O9/c1-15(31)37-24-25-27(3,4)39-21(34)9-11-29(25,6)19-8-10-28(5)20(30(19,7)26(24)38-16(2)32)13-18(33)23(28)17-12-22(35)36-14-17/h9,11,13,17,19,23-26H,8,10,12,14H2,1-7H3/t17?,19-,23-,24-,25+,26-,28-,29-,30-/m1/s1
InChIKeyBACZPQJIWFQLCG-FPZZCKGNSA-N
MW542.63 g/mol
LogP3.49
Rot. Bonds3

About [(1S,3bR,4S,5R,5aS,10aR,10bR,12aS)-4-acetyloxy-3b,6,6,10a,12a-pentamethyl-2,8-dioxo-1-(5-oxooxolan-3-yl)-4,5,5a,10b,11,12-hexahydro-1H-indeno[5,4-g][2]benzoxepin-5-yl] acetate

[(1S,3bR,4S,5R,5aS,10aR,10bR,12aS)-4-acetyloxy-3b,6,6,10a,12a-pentamethyl-2,8-dioxo-1-(5-oxooxolan-3-yl)-4,5,5a,10b,11,12-hexahydro-1H-indeno[5,4-g][2]benzoxepin-5-yl] acetate (PubChem CID 56969556) has the molecular formula C30H38O9 and a molecular weight of 542.63 g/mol. Its IUPAC name is [(1S,3bR,4S,5R,5aS,10aR,10bR,12aS)-4-acetyloxy-3b,6,6,10a,12a-pentamethyl-2,8-dioxo-1-(5-oxooxolan-3-yl)-4,5,5a,10b,11,12-hexahydro-1H-indeno[5,4-g][2]benzoxepin-5-yl] acetate.

Molecular Properties

Compound Name[(1S,3bR,4S,5R,5aS,10aR,10bR,12aS)-4-acetyloxy-3b,6,6,10a,12a-pentamethyl-2,8-dioxo-1-(5-oxooxolan-3-yl)-4,5,5a,10b,11,12-hexahydro-1H-indeno[5,4-g][2]benzoxepin-5-yl] acetate
PubChem CID56969556
Molecular FormulaC30H38O9
Molecular Weight542.63 g/mol
Exact Mass542.25
IUPAC Name[(1S,3bR,4S,5R,5aS,10aR,10bR,12aS)-4-acetyloxy-3b,6,6,10a,12a-pentamethyl-2,8-dioxo-1-(5-oxooxolan-3-yl)-4,5,5a,10b,11,12-hexahydro-1H-indeno[5,4-g][2]benzoxepin-5-yl] acetate
SMILESCC(=O)O[C@H]1[C@@H](OC(C)=O)[C@@]2(C)C3=CC(=O)[C@@H](C4COC(=O)C4)[C@]3(C)CC[C@@H]2[C@@]2(C)C=CC(=O)OC(C)(C)[C@H]12
InChIInChI=1S/C30H38O9/c1-15(31)37-24-25-27(3,4)39-21(34)9-11-29(25,6)19-8-10-28(5)20(30(19,7)26(24)38-16(2)32)13-18(33)23(28)17-12-22(35)36-14-17/h9,11,13,17,19,23-26H,8,10,12,14H2,1-7H3/t17?,19-,23-,24-,25+,26-,28-,29-,30-/m1/s1
InChIKeyBACZPQJIWFQLCG-FPZZCKGNSA-N
XLogP3.49
TPSA122.27 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.63
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze [(1S,3bR,4S,5R,5aS,10aR,10bR,12aS)-4-acetyloxy-3b,6,6,10a,12a-pentamethyl-2,8-dioxo-1-(5-oxooxolan-3-yl)-4,5,5a,10b,11,12-hexahydro-1H-indeno[5,4-g][2]benzoxepin-5-yl] acetate with MolForge

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Related Compounds

[7-acetyloxy-17-(2-hydroxy-5-oxo-2H-furan-3-yl)-4,4,8,10,13-pentamethyl-3-oxo-5,6,7,9,11,12,16,17-octahydrocyclopenta[a]phenanthren-6-yl] acetate
CID 162848880
[(1R,3bR,4R,5aR,10aR,10bR,12aS)-1-[(2S)-2-hydroxy-5-oxo-2H-furan-3-yl]-3b,6,6,10a,12a-pentamethyl-8-oxo-1,2,4,5,5a,10b,11,12-octahydroindeno[5,4-g][2]benzoxepin-4-yl] acetate
CID 177381307
[(1R,4bR,5S,6R,10aR,12aR)-6-acetyloxy-1-(furan-3-yl)-1-hydroxy-4b,7,7,10a,12a-pentamethyl-3,8-dioxo-5,6,6a,10b,11,12-hexahydronaphtho[2,1-f]isochromen-5-yl] propanoate
CID 102286736
[(1S,2R,4S,7R,8S,11S,12R,18R,20S)-7-[(2R)-2-acetyloxy-5-oxo-2H-furan-3-yl]-1,8,12,17,17-pentamethyl-5,15-dioxo-3,6,16-trioxapentacyclo[9.9.0.02,4.02,8.012,18]icos-13-en-20-yl] acetate
CID 162954921
[(5R,7R,8R,9R,10R,13S,17S)-17-[(2S)-5-hydroxyhexan-2-yl]-4,4,8,10,13-pentamethyl-3,16-dioxo-6,7,9,11,12,17-hexahydro-5H-cyclopenta[a]phenanthren-7-yl] acetate
CID 102316535
[16-acetyloxy-11-hydroxy-1,5,10,15-tetramethyl-6-(5-oxooxolan-3-yl)-13-oxapentacyclo[10.6.1.02,10.05,9.015,19]nonadec-8-en-18-yl] 3-methylbut-2-enoate
CID 163029828
[15-(2,2-dimethyl-5-oxooxolan-3-yl)-7-ethynyl-8,15-dimethyl-2-methylidene-12-oxo-4,11-dioxatetracyclo[8.5.0.03,5.03,8]pentadec-13-en-9-yl] acetate
CID 85301980
[(1R,3S,5R,7R,8R,9R,10R,15R)-15-[(3R)-2,2-dimethyl-5-oxooxolan-3-yl]-7-(2-hydroxy-5-oxo-2H-furan-3-yl)-8,15-dimethyl-2-methylidene-12-oxo-4,11-dioxatetracyclo[8.5.0.03,5.03,8]pentadec-13-en-9-yl] acetate
CID 11135190
[17-(5-hydroxyoxolan-3-yl)-4,4,8,10,13-pentamethyl-3-oxo-5,6,7,9,11,12,16,17-octahydrocyclopenta[a]phenanthren-7-yl] acetate
CID 163003553
[1-(4,5-dihydro-1,3-oxazol-4-yl)-4b,7,7,10a,12a-pentamethyl-3,8-dioxo-5,6,6a,9,10,10b,11,12-octahydro-1H-naphtho[2,1-f]isochromen-5-yl] acetate
CID 91209945
[1-(furan-3-yl)-4b,7,7,10a,12a-pentamethyl-3-oxo-1,5,6,6a,8,10b,11,12-octahydronaphtho[2,1-f]isochromen-5-yl] acetate
CID 90686010
[(1S,2R,4S,7S,8S,11R,12R,18R,19S)-19-acetyloxy-7-(furan-3-yl)-1,8,12,16,16-pentamethyl-5,15-dioxo-3,6-dioxapentacyclo[9.8.0.02,4.02,8.012,17]nonadec-13-en-18-yl] acetate
CID 163189795

Frequently Asked Questions

What is the IUPAC name of [(1S,3bR,4S,5R,5aS,10aR,10bR,12aS)-4-acetyloxy-3b,6,6,10a,12a-pentamethyl-2,8-dioxo-1-(5-oxooxolan-3-yl)-4,5,5a,10b,11,12-hexahydro-1H-indeno[5,4-g][2]benzoxepin-5-yl] acetate?
The IUPAC name of [(1S,3bR,4S,5R,5aS,10aR,10bR,12aS)-4-acetyloxy-3b,6,6,10a,12a-pentamethyl-2,8-dioxo-1-(5-oxooxolan-3-yl)-4,5,5a,10b,11,12-hexahydro-1H-indeno[5,4-g][2]benzoxepin-5-yl] acetate (CID 56969556) is [(1S,3bR,4S,5R,5aS,10aR,10bR,12aS)-4-acetyloxy-3b,6,6,10a,12a-pentamethyl-2,8-dioxo-1-(5-oxooxolan-3-yl)-4,5,5a,10b,11,12-hexahydro-1H-indeno[5,4-g][2]benzoxepin-5-yl] acetate.
What is the SMILES notation for [(1S,3bR,4S,5R,5aS,10aR,10bR,12aS)-4-acetyloxy-3b,6,6,10a,12a-pentamethyl-2,8-dioxo-1-(5-oxooxolan-3-yl)-4,5,5a,10b,11,12-hexahydro-1H-indeno[5,4-g][2]benzoxepin-5-yl] acetate?
The canonical SMILES for [(1S,3bR,4S,5R,5aS,10aR,10bR,12aS)-4-acetyloxy-3b,6,6,10a,12a-pentamethyl-2,8-dioxo-1-(5-oxooxolan-3-yl)-4,5,5a,10b,11,12-hexahydro-1H-indeno[5,4-g][2]benzoxepin-5-yl] acetate is CC(=O)O[C@H]1[C@@H](OC(C)=O)[C@@]2(C)C3=CC(=O)[C@@H](C4COC(=O)C4)[C@]3(C)CC[C@@H]2[C@@]2(C)C=CC(=O)OC(C)(C)[C@H]12.
What is the InChIKey of [(1S,3bR,4S,5R,5aS,10aR,10bR,12aS)-4-acetyloxy-3b,6,6,10a,12a-pentamethyl-2,8-dioxo-1-(5-oxooxolan-3-yl)-4,5,5a,10b,11,12-hexahydro-1H-indeno[5,4-g][2]benzoxepin-5-yl] acetate?
The InChIKey is BACZPQJIWFQLCG-FPZZCKGNSA-N. The full InChI is InChI=1S/C30H38O9/c1-15(31)37-24-25-27(3,4)39-21(34)9-11-29(25,6)19-8-10-28(5)20(30(19,7)26(24)38-16(2)32)13-18(33)23(28)17-12-22(35)36-14-17/h9,11,13,17,19,23-26H,8,10,12,14H2,1-7H3/t17?,19-,23-,24-,25+,26-,28-,29-,30-/m1/s1.
What are the key properties of [(1S,3bR,4S,5R,5aS,10aR,10bR,12aS)-4-acetyloxy-3b,6,6,10a,12a-pentamethyl-2,8-dioxo-1-(5-oxooxolan-3-yl)-4,5,5a,10b,11,12-hexahydro-1H-indeno[5,4-g][2]benzoxepin-5-yl] acetate?
[(1S,3bR,4S,5R,5aS,10aR,10bR,12aS)-4-acetyloxy-3b,6,6,10a,12a-pentamethyl-2,8-dioxo-1-(5-oxooxolan-3-yl)-4,5,5a,10b,11,12-hexahydro-1H-indeno[5,4-g][2]benzoxepin-5-yl] acetate has a molecular weight of 542.63 g/mol, XLogP of 3.49, 3 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,3bR,4S,5R,5aS,10aR,10bR,12aS)-4-acetyloxy-3b,6,6,10a,12a-pentamethyl-2,8-dioxo-1-(5-oxooxolan-3-yl)-4,5,5a,10b,11,12-hexahydro-1H-indeno[5,4-g][2]benzoxepin-5-yl] acetate is sourced from PubChem (CID 56969556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).