methyl 10-acetyloxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-4a-carboxylate

C33H50O4 — CID 539188

IUPACmethyl 10-acetyloxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-4a-carboxylate
SMILESCOC(=O)C12CCC(C)C(C)C1C1=CC=C3C4(C)CCC(OC(C)=O)C(C)(C)C4CCC3(C)C1(C)CC2
InChIInChI=1S/C33H50O4/c1-20-12-17-33(28(35)36-9)19-18-31(7)23(27(33)21(20)2)10-11-25-30(6)15-14-26(37-22(3)34)29(4,5)24(30)13-16-32(25,31)8/h10-11,20-21,24,26-27H,12-19H2,1-9H3
InChIKeyHINUVTFOSJMRCD-UHFFFAOYSA-N
MW510.76 g/mol
LogP7.67
Rot. Bonds2

About methyl 10-acetyloxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-4a-carboxylate

methyl 10-acetyloxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-4a-carboxylate (PubChem CID 539188) has the molecular formula C33H50O4 and a molecular weight of 510.76 g/mol. Its IUPAC name is methyl 10-acetyloxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-4a-carboxylate.

Molecular Properties

Compound Namemethyl 10-acetyloxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-4a-carboxylate
PubChem CID539188
Molecular FormulaC33H50O4
Molecular Weight510.76 g/mol
Exact Mass510.37
IUPAC Namemethyl 10-acetyloxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-4a-carboxylate
SMILESCOC(=O)C12CCC(C)C(C)C1C1=CC=C3C4(C)CCC(OC(C)=O)C(C)(C)C4CCC3(C)C1(C)CC2
InChIInChI=1S/C33H50O4/c1-20-12-17-33(28(35)36-9)19-18-31(7)23(27(33)21(20)2)10-11-25-30(6)15-14-26(37-22(3)34)29(4,5)24(30)13-16-32(25,31)8/h10-11,20-21,24,26-27H,12-19H2,1-9H3
InChIKeyHINUVTFOSJMRCD-UHFFFAOYSA-N
XLogP7.67
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.76
LogP ≤ 57.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze methyl 10-acetyloxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-4a-carboxylate with MolForge

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Related Compounds

methyl (4aS,6aR,6bS,8aR,10S,12aS,14bR)-10-acetyloxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,7,8,8a,10,11,12,14b-dodecahydropicene-4a-carboxylate
CID 10874898
(3R,4R,4aR,6aS,6bR,8aR,11R,12S,12aR,14bS)-3-acetyloxy-4,6a,6b,8a,11,12,14b-heptamethyl-2,3,4a,5,6,7,8,9,10,11,12,12a-dodecahydro-1H-picene-4-carboxylic acid
CID 44558899
methyl (1S,2S,4aR,6aR,6aS,6bR,8aR,10S,12aR,14bR)-10-acetyloxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylate
CID 44602522
[(3S,4aR,6aS,6bR,8aR,11R,12S,12aR,14bS)-4,4,6a,6b,8a,11,12,14b-octamethyl-2,3,4a,5,6,7,8,9,10,11,12,12a-dodecahydro-1H-picen-3-yl] hexadecanoate
CID 10886877
dimethyl 10-acetyloxy-1,2,6b,9,9,12a-hexamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a,6a-dicarboxylate
CID 605534
(1S,2R,4aS,6aR,6aS,6bR,10S,12aR,14bS)-10-acetyloxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylic acid
CID 15917992
(1S,2S,4aS,6aR,6aS,6bR,8aS,10S,12aR,14bR)-10-acetyloxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylic acid
CID 162889343
[(2S)-2-(6-methoxynaphthalen-2-yl)propanoyl]oxymethyl (3R,4R,4aR,6aS,6bS,8aR,11R,12S,12aR,14bS)-3-acetyloxy-4,6a,6b,8a,11,12,14b-heptamethyl-2,3,4a,5,6,7,8,9,10,11,12,12a-dodecahydro-1H-picene-4-carboxylate
CID 23649313
methyl (4aS,6aR,6bS,8aR,10S,12aS,14aR,14bR)-10-acetyloxy-2,2,6a,6b,9,9,12a-heptamethyl-14-oxo-3,4,5,6,7,8,8a,10,11,12,14a,14b-dodecahydro-1H-picene-4a-carboxylate
CID 93077812
methyl (4aS,6aS,6bS,8aS,10S,12aR,14aR,14bS)-10-acetyloxy-2,2,6a,6b,9,9,12a-heptamethyl-14-oxo-3,4,5,6,7,8,8a,10,11,12,14a,14b-dodecahydro-1H-picene-4a-carboxylate
CID 129460552
[(4aR,6aR,6bS,8aS,11S,12R,12aR,14aR,14bR)-8a-(2-aminoethylcarbamoyl)-4,4,6a,6b,11,12,14b-heptamethyl-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picen-3-yl] acetate
CID 132527538
methyl (1S,4aR,6aS,6aS,6bR,8aR,10R,12aR,14bS)-10-acetyloxy-1-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
CID 162864862

Frequently Asked Questions

What is the IUPAC name of methyl 10-acetyloxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-4a-carboxylate?
The IUPAC name of methyl 10-acetyloxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-4a-carboxylate (CID 539188) is methyl 10-acetyloxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-4a-carboxylate.
What is the SMILES notation for methyl 10-acetyloxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-4a-carboxylate?
The canonical SMILES for methyl 10-acetyloxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-4a-carboxylate is COC(=O)C12CCC(C)C(C)C1C1=CC=C3C4(C)CCC(OC(C)=O)C(C)(C)C4CCC3(C)C1(C)CC2.
What is the InChIKey of methyl 10-acetyloxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-4a-carboxylate?
The InChIKey is HINUVTFOSJMRCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H50O4/c1-20-12-17-33(28(35)36-9)19-18-31(7)23(27(33)21(20)2)10-11-25-30(6)15-14-26(37-22(3)34)29(4,5)24(30)13-16-32(25,31)8/h10-11,20-21,24,26-27H,12-19H2,1-9H3.
What are the key properties of methyl 10-acetyloxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-4a-carboxylate?
methyl 10-acetyloxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-4a-carboxylate has a molecular weight of 510.76 g/mol, XLogP of 7.67, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 10-acetyloxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-4a-carboxylate is sourced from PubChem (CID 539188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).