methyl 7-acetyloxy-3-(6,10-dimethylundecan-2-yl)-3a,6,9a-trimethyl-2-oxo-3,4,5,5a,7,8,9,9b-octahydro-1H-cyclopenta[a]naphthalene-6-carboxylate

C33H56O5 — CID 75028140

IUPACmethyl 7-acetyloxy-3-(6,10-dimethylundecan-2-yl)-3a,6,9a-trimethyl-2-oxo-3,4,5,5a,7,8,9,9b-octahydro-1H-cyclopenta[a]naphthalene-6-carboxylate
SMILESCOC(=O)C1(C)C(OC(C)=O)CCC2(C)C3CC(=O)C(C(C)CCCC(C)CCCC(C)C)C3(C)CCC21
InChIInChI=1S/C33H56O5/c1-21(2)12-10-13-22(3)14-11-15-23(4)29-25(35)20-27-31(6)19-17-28(38-24(5)34)33(8,30(36)37-9)26(31)16-18-32(27,29)7/h21-23,26-29H,10-20H2,1-9H3
InChIKeyQTDHKIWCKHBQJN-UHFFFAOYSA-N
MW532.81 g/mol
LogP7.79
Rot. Bonds11

About methyl 7-acetyloxy-3-(6,10-dimethylundecan-2-yl)-3a,6,9a-trimethyl-2-oxo-3,4,5,5a,7,8,9,9b-octahydro-1H-cyclopenta[a]naphthalene-6-carboxylate

methyl 7-acetyloxy-3-(6,10-dimethylundecan-2-yl)-3a,6,9a-trimethyl-2-oxo-3,4,5,5a,7,8,9,9b-octahydro-1H-cyclopenta[a]naphthalene-6-carboxylate (PubChem CID 75028140) has the molecular formula C33H56O5 and a molecular weight of 532.81 g/mol. Its IUPAC name is methyl 7-acetyloxy-3-(6,10-dimethylundecan-2-yl)-3a,6,9a-trimethyl-2-oxo-3,4,5,5a,7,8,9,9b-octahydro-1H-cyclopenta[a]naphthalene-6-carboxylate.

Molecular Properties

Compound Namemethyl 7-acetyloxy-3-(6,10-dimethylundecan-2-yl)-3a,6,9a-trimethyl-2-oxo-3,4,5,5a,7,8,9,9b-octahydro-1H-cyclopenta[a]naphthalene-6-carboxylate
PubChem CID75028140
Molecular FormulaC33H56O5
Molecular Weight532.81 g/mol
Exact Mass532.41
IUPAC Namemethyl 7-acetyloxy-3-(6,10-dimethylundecan-2-yl)-3a,6,9a-trimethyl-2-oxo-3,4,5,5a,7,8,9,9b-octahydro-1H-cyclopenta[a]naphthalene-6-carboxylate
SMILESCOC(=O)C1(C)C(OC(C)=O)CCC2(C)C3CC(=O)C(C(C)CCCC(C)CCCC(C)C)C3(C)CCC21
InChIInChI=1S/C33H56O5/c1-21(2)12-10-13-22(3)14-11-15-23(4)29-25(35)20-27-31(6)19-17-28(38-24(5)34)33(8,30(36)37-9)26(31)16-18-32(27,29)7/h21-23,26-29H,10-20H2,1-9H3
InChIKeyQTDHKIWCKHBQJN-UHFFFAOYSA-N
XLogP7.79
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.81
LogP ≤ 57.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze methyl 7-acetyloxy-3-(6,10-dimethylundecan-2-yl)-3a,6,9a-trimethyl-2-oxo-3,4,5,5a,7,8,9,9b-octahydro-1H-cyclopenta[a]naphthalene-6-carboxylate with MolForge

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Related Compounds

[(3S,5R,8S,9S,10R,13R,14S,17R)-4,4,10,13-tetramethyl-17-[(2R)-6-methylheptan-2-yl]-7-oxo-2,3,5,6,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 23239871
methyl (3E,3aS,5aR,6R,7R,9aR)-7-acetyloxy-3a,6,9a-trimethyl-2-oxo-3-(1-oxopropan-2-ylidene)-1,4,5,5a,7,8,9,9b-octahydrocyclopenta[a]naphthalene-6-carboxylate
CID 10811213
methyl (3E,3aS,5aR,6R,7R,9aR)-7-acetyloxy-3a,6,9a-trimethyl-3-[(3E,5E)-6-methyl-7-oxohepta-3,5-dien-2-ylidene]-2-oxo-1,4,5,5a,7,8,9,9b-octahydrocyclopenta[a]naphthalene-6-carboxylate
CID 10576327
[(3S,5R,8R,9S,10S,13S,14S,17R)-3-acetyloxy-4,4,10,14-tetramethyl-17-[(2R)-6-methylheptan-2-yl]-7,11-dioxo-2,3,5,6,8,9,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-13-yl]methyl acetate
CID 91746005
[(3S,9R,10R,13R,14R,17R)-4,4,10,13-tetramethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,5,6,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 22212554
(5S,8R,9S,10R,13R,14S,17R)-3-acetyloxy-4,4,13,14-tetramethyl-17-[(2R)-6-methylheptan-2-yl]-11-oxo-1,2,3,5,6,7,8,9,12,15,16,17-dodecahydrocyclopenta[a]phenanthrene-10-carboxylic acid
CID 22296796
methyl (3E,3aS,5aR,7R,9aR,9bS)-7-acetyloxy-3-[(3E,5Z,7E)-6,10-dimethylundeca-3,5,7,9-tetraen-2-ylidene]-3a,6,9a-trimethyl-2-oxo-1,4,5,5a,7,8,9,9b-octahydrocyclopenta[a]naphthalene-6-carboxylate
CID 162862179
[(3S,5R,9S,10R,13S,14S,17S)-4,4,10,13,14-pentamethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,5,6,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 91692116
[(3S,5R,9S,10R,13S,14S,17R)-4,4,10,13,14-pentamethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,5,6,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 22211815
methyl 2-acetyloxy-7-[2-[2-hydroxyethyl(methyl)amino]-2-oxoethylidene]-1,4a,8-trimethyl-9-oxo-2,3,4,4b,5,6,8,8a,10,10a-decahydrophenanthrene-1-carboxylate
CID 163028667
[(5S,8R,9S,10R,13R,14S,17R)-4,4,10,13,14-pentamethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,5,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-1-yl] acetate
CID 20837667
[(3S,5S,8S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-6-oxo-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 134922434

Frequently Asked Questions

What is the IUPAC name of methyl 7-acetyloxy-3-(6,10-dimethylundecan-2-yl)-3a,6,9a-trimethyl-2-oxo-3,4,5,5a,7,8,9,9b-octahydro-1H-cyclopenta[a]naphthalene-6-carboxylate?
The IUPAC name of methyl 7-acetyloxy-3-(6,10-dimethylundecan-2-yl)-3a,6,9a-trimethyl-2-oxo-3,4,5,5a,7,8,9,9b-octahydro-1H-cyclopenta[a]naphthalene-6-carboxylate (CID 75028140) is methyl 7-acetyloxy-3-(6,10-dimethylundecan-2-yl)-3a,6,9a-trimethyl-2-oxo-3,4,5,5a,7,8,9,9b-octahydro-1H-cyclopenta[a]naphthalene-6-carboxylate.
What is the SMILES notation for methyl 7-acetyloxy-3-(6,10-dimethylundecan-2-yl)-3a,6,9a-trimethyl-2-oxo-3,4,5,5a,7,8,9,9b-octahydro-1H-cyclopenta[a]naphthalene-6-carboxylate?
The canonical SMILES for methyl 7-acetyloxy-3-(6,10-dimethylundecan-2-yl)-3a,6,9a-trimethyl-2-oxo-3,4,5,5a,7,8,9,9b-octahydro-1H-cyclopenta[a]naphthalene-6-carboxylate is COC(=O)C1(C)C(OC(C)=O)CCC2(C)C3CC(=O)C(C(C)CCCC(C)CCCC(C)C)C3(C)CCC21.
What is the InChIKey of methyl 7-acetyloxy-3-(6,10-dimethylundecan-2-yl)-3a,6,9a-trimethyl-2-oxo-3,4,5,5a,7,8,9,9b-octahydro-1H-cyclopenta[a]naphthalene-6-carboxylate?
The InChIKey is QTDHKIWCKHBQJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H56O5/c1-21(2)12-10-13-22(3)14-11-15-23(4)29-25(35)20-27-31(6)19-17-28(38-24(5)34)33(8,30(36)37-9)26(31)16-18-32(27,29)7/h21-23,26-29H,10-20H2,1-9H3.
What are the key properties of methyl 7-acetyloxy-3-(6,10-dimethylundecan-2-yl)-3a,6,9a-trimethyl-2-oxo-3,4,5,5a,7,8,9,9b-octahydro-1H-cyclopenta[a]naphthalene-6-carboxylate?
methyl 7-acetyloxy-3-(6,10-dimethylundecan-2-yl)-3a,6,9a-trimethyl-2-oxo-3,4,5,5a,7,8,9,9b-octahydro-1H-cyclopenta[a]naphthalene-6-carboxylate has a molecular weight of 532.81 g/mol, XLogP of 7.79, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-acetyloxy-3-(6,10-dimethylundecan-2-yl)-3a,6,9a-trimethyl-2-oxo-3,4,5,5a,7,8,9,9b-octahydro-1H-cyclopenta[a]naphthalene-6-carboxylate is sourced from PubChem (CID 75028140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).