10,11-diacetyloxy-9-(acetyloxymethyl)-1,2,6a,6b,9,12a-hexamethyl-13-oxo-1,2,3,4,5,6,6a,7,8,8a,10,11,12,14b-tetradecahydropicene-4a-carboxylic acid

C36H52O9 — CID 162935472

IUPAC10,11-diacetyloxy-9-(acetyloxymethyl)-1,2,6a,6b,9,12a-hexamethyl-13-oxo-1,2,3,4,5,6,6a,7,8,8a,10,11,12,14b-tetradecahydropicene-4a-carboxylic acid
SMILESCC(=O)OCC1(C)C(OC(C)=O)C(OC(C)=O)CC2(C)C1CCC1(C)C2C(=O)C=C2C3C(C)C(C)CCC3(C(=O)O)CCC21C
InChIInChI=1S/C36H52O9/c1-19-10-13-36(31(41)42)15-14-34(8)24(28(36)20(19)2)16-25(40)29-32(6)17-26(44-22(4)38)30(45-23(5)39)33(7,18-43-21(3)37)27(32)11-12-35(29,34)9/h16,19-20,26-30H,10-15,17-18H2,1-9H3,(H,41,42)
InChIKeyKSHAUYAIHPXNEN-UHFFFAOYSA-N
MW628.80 g/mol
LogP5.92
Rot. Bonds5

About 10,11-diacetyloxy-9-(acetyloxymethyl)-1,2,6a,6b,9,12a-hexamethyl-13-oxo-1,2,3,4,5,6,6a,7,8,8a,10,11,12,14b-tetradecahydropicene-4a-carboxylic acid

10,11-diacetyloxy-9-(acetyloxymethyl)-1,2,6a,6b,9,12a-hexamethyl-13-oxo-1,2,3,4,5,6,6a,7,8,8a,10,11,12,14b-tetradecahydropicene-4a-carboxylic acid (PubChem CID 162935472) has the molecular formula C36H52O9 and a molecular weight of 628.80 g/mol. Its IUPAC name is 10,11-diacetyloxy-9-(acetyloxymethyl)-1,2,6a,6b,9,12a-hexamethyl-13-oxo-1,2,3,4,5,6,6a,7,8,8a,10,11,12,14b-tetradecahydropicene-4a-carboxylic acid.

Molecular Properties

Compound Name10,11-diacetyloxy-9-(acetyloxymethyl)-1,2,6a,6b,9,12a-hexamethyl-13-oxo-1,2,3,4,5,6,6a,7,8,8a,10,11,12,14b-tetradecahydropicene-4a-carboxylic acid
PubChem CID162935472
Molecular FormulaC36H52O9
Molecular Weight628.80 g/mol
Exact Mass628.36
IUPAC Name10,11-diacetyloxy-9-(acetyloxymethyl)-1,2,6a,6b,9,12a-hexamethyl-13-oxo-1,2,3,4,5,6,6a,7,8,8a,10,11,12,14b-tetradecahydropicene-4a-carboxylic acid
SMILESCC(=O)OCC1(C)C(OC(C)=O)C(OC(C)=O)CC2(C)C1CCC1(C)C2C(=O)C=C2C3C(C)C(C)CCC3(C(=O)O)CCC21C
InChIInChI=1S/C36H52O9/c1-19-10-13-36(31(41)42)15-14-34(8)24(28(36)20(19)2)16-25(40)29-32(6)17-26(44-22(4)38)30(45-23(5)39)33(7,18-43-21(3)37)27(32)11-12-35(29,34)9/h16,19-20,26-30H,10-15,17-18H2,1-9H3,(H,41,42)
InChIKeyKSHAUYAIHPXNEN-UHFFFAOYSA-N
XLogP5.92
TPSA133.27 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500628.80
LogP ≤ 55.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 10,11-diacetyloxy-9-(acetyloxymethyl)-1,2,6a,6b,9,12a-hexamethyl-13-oxo-1,2,3,4,5,6,6a,7,8,8a,10,11,12,14b-tetradecahydropicene-4a-carboxylic acid with MolForge

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Related Compounds

10,11-diacetyloxy-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 73022349
(1S,2R,4aS,6aR,6aS,6bR,8aR,10S,11R,12aR,14bS)-10,11-diacetyloxy-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 131865887
(4aR,6aR,6aS,6bR,8aR,9R,12aR,14bS)-10,11-diacetyloxy-9-(acetyloxymethyl)-1-hydroxy-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
CID 102156058
methyl (1S,2R,4aS,6aR,6aS,6bR,8aR,9R,10R,11R,12aR,14bS)-10-acetyloxy-9-(acetyloxymethyl)-11-methoxy-1,2,6a,6b,9,12a-hexamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylate
CID 171345223
methyl 2-[[(1S,2R,4aS,6aR,6aS,6bR,8aR,9R,10R,11R,12aR,14bS)-10,11-diacetyloxy-9-(acetyloxymethyl)-1,2,6a,6b,9,12a-hexamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carbonyl]amino]acetate
CID 122230113
10-acetyloxy-9-(acetyloxymethyl)-2,2,6a,6b,9,12a-hexamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-4a-carboxylic acid
CID 4529703
2-methoxyethoxymethyl (1S,2R,4aS,6aS,6bR,9R,10R,11R,12aR)-10,11-diacetyloxy-9-(acetyloxymethyl)-1,2,6a,6b,9,12a-hexamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylate
CID 73351324
11-acetyloxy-10-hydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylic acid
CID 74985517
[(2R,3R,4R,6aR,6bS,8aS,11R,12S,14bR)-2,3-diacetyloxy-8a-(hexylcarbamoyl)-4,6a,6b,11,12,14b-hexamethyl-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picen-4-yl]methyl acetate
CID 66548193
methyl (1S,2R,4aS,6aR,6aS,6bR,8R,8aR,9R,10R,11R,12aR,14bS)-10,11-diacetyloxy-9-(acetyloxymethyl)-8-hydroxy-1,2,6a,6b,9,12a-hexamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylate
CID 155566331
(1S,2R,4aS,6aR,6aS,6bR,8aR,10S,12aS,14bS)-10-benzoyloxy-1,2,6a,6b,9,9,12a-heptamethyl-13-oxo-1,2,3,4,5,6,6a,7,8,8a,10,11,12,14b-tetradecahydropicene-4a-carboxylic acid
CID 165346095
(1S,2R,4aS,6aR,6aS,6bR,8aR,9R,10R,11R,12aS,14bS)-N-(3,4-dichlorophenyl)-10,11-dihydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-13-oxo-1,2,3,4,5,6,6a,7,8,8a,10,11,12,14b-tetradecahydropicene-4a-carboxamide
CID 118712618

Frequently Asked Questions

What is the IUPAC name of 10,11-diacetyloxy-9-(acetyloxymethyl)-1,2,6a,6b,9,12a-hexamethyl-13-oxo-1,2,3,4,5,6,6a,7,8,8a,10,11,12,14b-tetradecahydropicene-4a-carboxylic acid?
The IUPAC name of 10,11-diacetyloxy-9-(acetyloxymethyl)-1,2,6a,6b,9,12a-hexamethyl-13-oxo-1,2,3,4,5,6,6a,7,8,8a,10,11,12,14b-tetradecahydropicene-4a-carboxylic acid (CID 162935472) is 10,11-diacetyloxy-9-(acetyloxymethyl)-1,2,6a,6b,9,12a-hexamethyl-13-oxo-1,2,3,4,5,6,6a,7,8,8a,10,11,12,14b-tetradecahydropicene-4a-carboxylic acid.
What is the SMILES notation for 10,11-diacetyloxy-9-(acetyloxymethyl)-1,2,6a,6b,9,12a-hexamethyl-13-oxo-1,2,3,4,5,6,6a,7,8,8a,10,11,12,14b-tetradecahydropicene-4a-carboxylic acid?
The canonical SMILES for 10,11-diacetyloxy-9-(acetyloxymethyl)-1,2,6a,6b,9,12a-hexamethyl-13-oxo-1,2,3,4,5,6,6a,7,8,8a,10,11,12,14b-tetradecahydropicene-4a-carboxylic acid is CC(=O)OCC1(C)C(OC(C)=O)C(OC(C)=O)CC2(C)C1CCC1(C)C2C(=O)C=C2C3C(C)C(C)CCC3(C(=O)O)CCC21C.
What is the InChIKey of 10,11-diacetyloxy-9-(acetyloxymethyl)-1,2,6a,6b,9,12a-hexamethyl-13-oxo-1,2,3,4,5,6,6a,7,8,8a,10,11,12,14b-tetradecahydropicene-4a-carboxylic acid?
The InChIKey is KSHAUYAIHPXNEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H52O9/c1-19-10-13-36(31(41)42)15-14-34(8)24(28(36)20(19)2)16-25(40)29-32(6)17-26(44-22(4)38)30(45-23(5)39)33(7,18-43-21(3)37)27(32)11-12-35(29,34)9/h16,19-20,26-30H,10-15,17-18H2,1-9H3,(H,41,42).
What are the key properties of 10,11-diacetyloxy-9-(acetyloxymethyl)-1,2,6a,6b,9,12a-hexamethyl-13-oxo-1,2,3,4,5,6,6a,7,8,8a,10,11,12,14b-tetradecahydropicene-4a-carboxylic acid?
10,11-diacetyloxy-9-(acetyloxymethyl)-1,2,6a,6b,9,12a-hexamethyl-13-oxo-1,2,3,4,5,6,6a,7,8,8a,10,11,12,14b-tetradecahydropicene-4a-carboxylic acid has a molecular weight of 628.80 g/mol, XLogP of 5.92, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 10,11-diacetyloxy-9-(acetyloxymethyl)-1,2,6a,6b,9,12a-hexamethyl-13-oxo-1,2,3,4,5,6,6a,7,8,8a,10,11,12,14b-tetradecahydropicene-4a-carboxylic acid is sourced from PubChem (CID 162935472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).