methyl 3-acetyloxy-3-[9-acetyloxy-3-(5,6-dihydroxy-7,7-dimethyloxepan-3-yl)-3a,6,9a-trimethyl-7-prop-1-en-2-yl-2,3,4,5,5a,7,8,9-octahydrocyclopenta[a]naphthalen-6-yl]propanoate

C35H54O9 — CID 162911178

IUPACmethyl 3-acetyloxy-3-[9-acetyloxy-3-(5,6-dihydroxy-7,7-dimethyloxepan-3-yl)-3a,6,9a-trimethyl-7-prop-1-en-2-yl-2,3,4,5,5a,7,8,9-octahydrocyclopenta[a]naphthalen-6-yl]propanoate
SMILESC=C(C)C1CC(OC(C)=O)C2(C)C3=CCC(C4COC(C)(C)C(O)C(O)C4)C3(C)CCC2C1(C)C(CC(=O)OC)OC(C)=O
InChIInChI=1S/C35H54O9/c1-19(2)24-16-28(43-20(3)36)35(9)26-12-11-23(22-15-25(38)31(40)32(5,6)42-18-22)33(26,7)14-13-27(35)34(24,8)29(44-21(4)37)17-30(39)41-10/h12,22-25,27-29,31,38,40H,1,11,13-18H2,2-10H3
InChIKeyHOACHHFCSGSFJK-UHFFFAOYSA-N
MW618.81 g/mol
LogP4.92
Rot. Bonds7

About methyl 3-acetyloxy-3-[9-acetyloxy-3-(5,6-dihydroxy-7,7-dimethyloxepan-3-yl)-3a,6,9a-trimethyl-7-prop-1-en-2-yl-2,3,4,5,5a,7,8,9-octahydrocyclopenta[a]naphthalen-6-yl]propanoate

methyl 3-acetyloxy-3-[9-acetyloxy-3-(5,6-dihydroxy-7,7-dimethyloxepan-3-yl)-3a,6,9a-trimethyl-7-prop-1-en-2-yl-2,3,4,5,5a,7,8,9-octahydrocyclopenta[a]naphthalen-6-yl]propanoate (PubChem CID 162911178) has the molecular formula C35H54O9 and a molecular weight of 618.81 g/mol. Its IUPAC name is methyl 3-acetyloxy-3-[9-acetyloxy-3-(5,6-dihydroxy-7,7-dimethyloxepan-3-yl)-3a,6,9a-trimethyl-7-prop-1-en-2-yl-2,3,4,5,5a,7,8,9-octahydrocyclopenta[a]naphthalen-6-yl]propanoate.

Molecular Properties

Compound Namemethyl 3-acetyloxy-3-[9-acetyloxy-3-(5,6-dihydroxy-7,7-dimethyloxepan-3-yl)-3a,6,9a-trimethyl-7-prop-1-en-2-yl-2,3,4,5,5a,7,8,9-octahydrocyclopenta[a]naphthalen-6-yl]propanoate
PubChem CID162911178
Molecular FormulaC35H54O9
Molecular Weight618.81 g/mol
Exact Mass618.38
IUPAC Namemethyl 3-acetyloxy-3-[9-acetyloxy-3-(5,6-dihydroxy-7,7-dimethyloxepan-3-yl)-3a,6,9a-trimethyl-7-prop-1-en-2-yl-2,3,4,5,5a,7,8,9-octahydrocyclopenta[a]naphthalen-6-yl]propanoate
SMILESC=C(C)C1CC(OC(C)=O)C2(C)C3=CCC(C4COC(C)(C)C(O)C(O)C4)C3(C)CCC2C1(C)C(CC(=O)OC)OC(C)=O
InChIInChI=1S/C35H54O9/c1-19(2)24-16-28(43-20(3)36)35(9)26-12-11-23(22-15-25(38)31(40)32(5,6)42-18-22)33(26,7)14-13-27(35)34(24,8)29(44-21(4)37)17-30(39)41-10/h12,22-25,27-29,31,38,40H,1,11,13-18H2,2-10H3
InChIKeyHOACHHFCSGSFJK-UHFFFAOYSA-N
XLogP4.92
TPSA128.59 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500618.81
LogP ≤ 54.92
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 methyl 3-acetyloxy-3-[9-acetyloxy-3-(5,6-dihydroxy-7,7-dimethyloxepan-3-yl)-3a,6,9a-trimethyl-7-prop-1-en-2-yl-2,3,4,5,5a,7,8,9-octahydrocyclopenta[a]naphthalen-6-yl]propanoate with MolForge

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Related Compounds

[1-acetyloxy-17-(5-hydroxyoxolan-3-yl)-4,4,8,10,13-pentamethyl-3-oxo-1,2,5,6,7,9,11,12,16,17-decahydrocyclopenta[a]phenanthren-7-yl] acetate
CID 75254556
[(3R,5S,7R,8R,9S,10S,13S,17S)-17-[(3S,5R,6S)-5,6-dihydroxy-6-(2-hydroxypropan-2-yl)oxan-3-yl]-3-hydroxy-4,4,8,10,13-pentamethyl-2,3,5,6,7,9,11,12,16,17-decahydro-1H-cyclopenta[a]phenanthren-7-yl] acetate
CID 162883752
17-(5,6-dihydroxy-7,7-dimethyloxepan-3-yl)-7-hydroxy-4,4,8,10,13-pentamethyl-5,6,7,9,11,12,16,17-octahydrocyclopenta[a]phenanthren-3-one
CID 163042348
[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
[(1R,2R,3S,8R,10R,11R,15S,16S)-3-acetyloxy-15-[(3S,5R,6S)-5,6-dihydroxy-6-(2-hydroxypropan-2-yl)oxan-3-yl]-2,7,7,11,16-pentamethyl-5-oxo-6-oxatetracyclo[9.7.0.02,8.012,16]octadec-12-en-10-yl] acetate
CID 71726327
[(5R,7R,8R,10R,13S,17S)-17-[(3S)-5-[(1R)-1,2-dihydroxy-2-methylpropyl]oxolan-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 46237231
[1,3-diacetyloxy-4,4,8,10,13-pentamethyl-17-(5-oxo-6-propan-2-ylideneoxan-3-yl)-2,3,5,6,7,9,11,12,16,17-decahydro-1H-cyclopenta[a]phenanthren-7-yl] acetate
CID 163075128
[(3R,5R,7R,8R,9R,10S,13S,17S)-17-[(3S,5R,6R)-6-(1,2-dihydroxypropan-2-yl)-5-hydroxyoxan-3-yl]-7-hydroxy-4,4,8,10,13-pentamethyl-2,3,5,6,7,9,11,12,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] 3-methylbutanoate
CID 23658648
[17-[5-(3,3-dimethyloxiran-2-yl)-2-hydroxyoxolan-3-yl]-3-hydroxy-4,4,8,10,13-pentamethyl-2,3,5,6,7,9,11,12,16,17-decahydro-1H-cyclopenta[a]phenanthren-7-yl] acetate
CID 85219341
[(3R,5R,7R,8R,9R,10S,13S,17S)-17-[(2R,3S,5R)-2-acetyloxy-5-[(2S)-3,3-dimethyloxiran-2-yl]oxolan-3-yl]-3-hydroxy-4,4,8,10,13-pentamethyl-2,3,5,6,7,9,11,12,16,17-decahydro-1H-cyclopenta[a]phenanthren-7-yl] acetate
CID 162902350
[(3R,5R,7R,8R,9R,10S,13S,17S)-17-[(2S,3R,5R)-5-[(1S)-1,2-dihydroxy-2-methylpropyl]-2-methoxyoxolan-3-yl]-3-hydroxy-4,4,8,10,13-pentamethyl-2,3,5,6,7,9,11,12,16,17-decahydro-1H-cyclopenta[a]phenanthren-7-yl] acetate
CID 101437872
[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

Frequently Asked Questions

What is the IUPAC name of methyl 3-acetyloxy-3-[9-acetyloxy-3-(5,6-dihydroxy-7,7-dimethyloxepan-3-yl)-3a,6,9a-trimethyl-7-prop-1-en-2-yl-2,3,4,5,5a,7,8,9-octahydrocyclopenta[a]naphthalen-6-yl]propanoate?
The IUPAC name of methyl 3-acetyloxy-3-[9-acetyloxy-3-(5,6-dihydroxy-7,7-dimethyloxepan-3-yl)-3a,6,9a-trimethyl-7-prop-1-en-2-yl-2,3,4,5,5a,7,8,9-octahydrocyclopenta[a]naphthalen-6-yl]propanoate (CID 162911178) is methyl 3-acetyloxy-3-[9-acetyloxy-3-(5,6-dihydroxy-7,7-dimethyloxepan-3-yl)-3a,6,9a-trimethyl-7-prop-1-en-2-yl-2,3,4,5,5a,7,8,9-octahydrocyclopenta[a]naphthalen-6-yl]propanoate.
What is the SMILES notation for methyl 3-acetyloxy-3-[9-acetyloxy-3-(5,6-dihydroxy-7,7-dimethyloxepan-3-yl)-3a,6,9a-trimethyl-7-prop-1-en-2-yl-2,3,4,5,5a,7,8,9-octahydrocyclopenta[a]naphthalen-6-yl]propanoate?
The canonical SMILES for methyl 3-acetyloxy-3-[9-acetyloxy-3-(5,6-dihydroxy-7,7-dimethyloxepan-3-yl)-3a,6,9a-trimethyl-7-prop-1-en-2-yl-2,3,4,5,5a,7,8,9-octahydrocyclopenta[a]naphthalen-6-yl]propanoate is C=C(C)C1CC(OC(C)=O)C2(C)C3=CCC(C4COC(C)(C)C(O)C(O)C4)C3(C)CCC2C1(C)C(CC(=O)OC)OC(C)=O.
What is the InChIKey of methyl 3-acetyloxy-3-[9-acetyloxy-3-(5,6-dihydroxy-7,7-dimethyloxepan-3-yl)-3a,6,9a-trimethyl-7-prop-1-en-2-yl-2,3,4,5,5a,7,8,9-octahydrocyclopenta[a]naphthalen-6-yl]propanoate?
The InChIKey is HOACHHFCSGSFJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H54O9/c1-19(2)24-16-28(43-20(3)36)35(9)26-12-11-23(22-15-25(38)31(40)32(5,6)42-18-22)33(26,7)14-13-27(35)34(24,8)29(44-21(4)37)17-30(39)41-10/h12,22-25,27-29,31,38,40H,1,11,13-18H2,2-10H3.
What are the key properties of methyl 3-acetyloxy-3-[9-acetyloxy-3-(5,6-dihydroxy-7,7-dimethyloxepan-3-yl)-3a,6,9a-trimethyl-7-prop-1-en-2-yl-2,3,4,5,5a,7,8,9-octahydrocyclopenta[a]naphthalen-6-yl]propanoate?
methyl 3-acetyloxy-3-[9-acetyloxy-3-(5,6-dihydroxy-7,7-dimethyloxepan-3-yl)-3a,6,9a-trimethyl-7-prop-1-en-2-yl-2,3,4,5,5a,7,8,9-octahydrocyclopenta[a]naphthalen-6-yl]propanoate has a molecular weight of 618.81 g/mol, XLogP of 4.92, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-acetyloxy-3-[9-acetyloxy-3-(5,6-dihydroxy-7,7-dimethyloxepan-3-yl)-3a,6,9a-trimethyl-7-prop-1-en-2-yl-2,3,4,5,5a,7,8,9-octahydrocyclopenta[a]naphthalen-6-yl]propanoate is sourced from PubChem (CID 162911178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).