[(4aS,6aR,6aS,6bR,8aR,12aS,14bS)-2,2,6a,6b,9,9,12a-heptamethyl-10,13-dioxo-1,3,4,5,6,6a,7,8,8a,14b-decahydropicen-4a-yl]methyl acetate

C32H46O4 — CID 10505375

IUPAC[(4aS,6aR,6aS,6bR,8aR,12aS,14bS)-2,2,6a,6b,9,9,12a-heptamethyl-10,13-dioxo-1,3,4,5,6,6a,7,8,8a,14b-decahydropicen-4a-yl]methyl acetate
SMILESCC(=O)OC[C@]12CCC(C)(C)C[C@H]1C1=CC(=O)[C@@H]3[C@@]4(C)C=CC(=O)C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2
InChIInChI=1S/C32H46O4/c1-20(33)36-19-32-15-13-27(2,3)18-22(32)21-17-23(34)26-29(6)11-10-25(35)28(4,5)24(29)9-12-31(26,8)30(21,7)14-16-32/h10-11,17,22,24,26H,9,12-16,18-19H2,1-8H3/t22-,24-,26+,29-,30+,31+,32+/m0/s1
InChIKeyQXNWMGKAXHMBLY-SCQSLXDNSA-N
MW494.72 g/mol
LogP6.88
Rot. Bonds2

About [(4aS,6aR,6aS,6bR,8aR,12aS,14bS)-2,2,6a,6b,9,9,12a-heptamethyl-10,13-dioxo-1,3,4,5,6,6a,7,8,8a,14b-decahydropicen-4a-yl]methyl acetate

[(4aS,6aR,6aS,6bR,8aR,12aS,14bS)-2,2,6a,6b,9,9,12a-heptamethyl-10,13-dioxo-1,3,4,5,6,6a,7,8,8a,14b-decahydropicen-4a-yl]methyl acetate (PubChem CID 10505375) has the molecular formula C32H46O4 and a molecular weight of 494.72 g/mol. Its IUPAC name is [(4aS,6aR,6aS,6bR,8aR,12aS,14bS)-2,2,6a,6b,9,9,12a-heptamethyl-10,13-dioxo-1,3,4,5,6,6a,7,8,8a,14b-decahydropicen-4a-yl]methyl acetate.

Molecular Properties

Compound Name[(4aS,6aR,6aS,6bR,8aR,12aS,14bS)-2,2,6a,6b,9,9,12a-heptamethyl-10,13-dioxo-1,3,4,5,6,6a,7,8,8a,14b-decahydropicen-4a-yl]methyl acetate
PubChem CID10505375
Molecular FormulaC32H46O4
Molecular Weight494.72 g/mol
Exact Mass494.34
IUPAC Name[(4aS,6aR,6aS,6bR,8aR,12aS,14bS)-2,2,6a,6b,9,9,12a-heptamethyl-10,13-dioxo-1,3,4,5,6,6a,7,8,8a,14b-decahydropicen-4a-yl]methyl acetate
SMILESCC(=O)OC[C@]12CCC(C)(C)C[C@H]1C1=CC(=O)[C@@H]3[C@@]4(C)C=CC(=O)C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2
InChIInChI=1S/C32H46O4/c1-20(33)36-19-32-15-13-27(2,3)18-22(32)21-17-23(34)26-29(6)11-10-25(35)28(4,5)24(29)9-12-31(26,8)30(21,7)14-16-32/h10-11,17,22,24,26H,9,12-16,18-19H2,1-8H3/t22-,24-,26+,29-,30+,31+,32+/m0/s1
InChIKeyQXNWMGKAXHMBLY-SCQSLXDNSA-N
XLogP6.88
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.72
LogP ≤ 56.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [(4aS,6aR,6aS,6bR,8aR,12aS,14bS)-2,2,6a,6b,9,9,12a-heptamethyl-10,13-dioxo-1,3,4,5,6,6a,7,8,8a,14b-decahydropicen-4a-yl]methyl acetate with MolForge

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Related Compounds

methyl (2S,4aR,6aR,6aS,6bR,8aR,12aS,14bR)-4a,6a,6b,9,9,12a-hexamethyl-10,13-dioxo-2,3,4,5,6,6a,7,8,8a,14b-decahydro-1H-picene-2-carboxylate
CID 71130811
methyl (1S,2R,4aS,6aR,6aS,6bR,8aR,12aS,14bS)-1,2,6a,6b,9,9,12a-heptamethyl-10,13-dioxo-2,3,4,5,6,6a,7,8,8a,14b-decahydro-1H-picene-4a-carboxylate
CID 10696102
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
(10-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicen-4a-yl)methyl acetate
CID 14777912
[2-[(2S,4aS,6aR,6aS,6bR,8aR,10S,12aS,14bR)-10-acetyloxy-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picen-2-yl]-2-oxoethyl] acetate
CID 71677526
[(3S,4aR,6aR,6bS,8S,8aS,12aS,14aR,14bS)-8-hydroxy-4,4,6a,6b,8a,11,11,14b-octamethyl-14-oxo-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picen-3-yl] acetate
CID 45102086
(2S,4aS,6aS,6bR,10S,12aS)-10-acetyloxy-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylic acid
CID 45024399
(2S,4aS,6aS,6aS,6bR,8aR,10S,12aS,14bS)-10-acetyloxy-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylic acid
CID 40884570
methyl 2,2,6a,6b,9,9,12a-heptamethyl-10,13-dioxo-1,3,4,5,6,6a,7,8,8a,11,12,14b-dodecahydropicene-4a-carboxylate
CID 629026
[(3S,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-8a-(acetyloxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl] 3-(3,4-dihydroxyphenyl)prop-2-enoate
CID 162951759
[(4aR,6aR,6bS,8aR,12aR,14aR,14bS)-4,4,6a,6b,8a,11,11,14b-octamethyl-14-oxo-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picen-3-yl] hexadecanoate
CID 102276844
[(3S,4aR,6aR,6bS,8aS,11S,12aR,14aR,14bS)-11-carbonochloridoyl-4,4,6a,6b,8a,11,14b-heptamethyl-14-oxo-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picen-3-yl] acetate
CID 14822358

Frequently Asked Questions

What is the IUPAC name of [(4aS,6aR,6aS,6bR,8aR,12aS,14bS)-2,2,6a,6b,9,9,12a-heptamethyl-10,13-dioxo-1,3,4,5,6,6a,7,8,8a,14b-decahydropicen-4a-yl]methyl acetate?
The IUPAC name of [(4aS,6aR,6aS,6bR,8aR,12aS,14bS)-2,2,6a,6b,9,9,12a-heptamethyl-10,13-dioxo-1,3,4,5,6,6a,7,8,8a,14b-decahydropicen-4a-yl]methyl acetate (CID 10505375) is [(4aS,6aR,6aS,6bR,8aR,12aS,14bS)-2,2,6a,6b,9,9,12a-heptamethyl-10,13-dioxo-1,3,4,5,6,6a,7,8,8a,14b-decahydropicen-4a-yl]methyl acetate.
What is the SMILES notation for [(4aS,6aR,6aS,6bR,8aR,12aS,14bS)-2,2,6a,6b,9,9,12a-heptamethyl-10,13-dioxo-1,3,4,5,6,6a,7,8,8a,14b-decahydropicen-4a-yl]methyl acetate?
The canonical SMILES for [(4aS,6aR,6aS,6bR,8aR,12aS,14bS)-2,2,6a,6b,9,9,12a-heptamethyl-10,13-dioxo-1,3,4,5,6,6a,7,8,8a,14b-decahydropicen-4a-yl]methyl acetate is CC(=O)OC[C@]12CCC(C)(C)C[C@H]1C1=CC(=O)[C@@H]3[C@@]4(C)C=CC(=O)C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2.
What is the InChIKey of [(4aS,6aR,6aS,6bR,8aR,12aS,14bS)-2,2,6a,6b,9,9,12a-heptamethyl-10,13-dioxo-1,3,4,5,6,6a,7,8,8a,14b-decahydropicen-4a-yl]methyl acetate?
The InChIKey is QXNWMGKAXHMBLY-SCQSLXDNSA-N. The full InChI is InChI=1S/C32H46O4/c1-20(33)36-19-32-15-13-27(2,3)18-22(32)21-17-23(34)26-29(6)11-10-25(35)28(4,5)24(29)9-12-31(26,8)30(21,7)14-16-32/h10-11,17,22,24,26H,9,12-16,18-19H2,1-8H3/t22-,24-,26+,29-,30+,31+,32+/m0/s1.
What are the key properties of [(4aS,6aR,6aS,6bR,8aR,12aS,14bS)-2,2,6a,6b,9,9,12a-heptamethyl-10,13-dioxo-1,3,4,5,6,6a,7,8,8a,14b-decahydropicen-4a-yl]methyl acetate?
[(4aS,6aR,6aS,6bR,8aR,12aS,14bS)-2,2,6a,6b,9,9,12a-heptamethyl-10,13-dioxo-1,3,4,5,6,6a,7,8,8a,14b-decahydropicen-4a-yl]methyl acetate has a molecular weight of 494.72 g/mol, XLogP of 6.88, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(4aS,6aR,6aS,6bR,8aR,12aS,14bS)-2,2,6a,6b,9,9,12a-heptamethyl-10,13-dioxo-1,3,4,5,6,6a,7,8,8a,14b-decahydropicen-4a-yl]methyl acetate is sourced from PubChem (CID 10505375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).