[(4aS,5S,6aR,6aS,6bR,8aR,10S,12aR,14bS)-5,10-diacetyloxy-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

C36H56O6 — CID 15382798

IUPAC[(4aS,5S,6aR,6aS,6bR,8aR,10S,12aR,14bS)-5,10-diacetyloxy-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
SMILESCC(=O)OC[C@]12CCC(C)(C)C[C@H]1C1=CC[C@@H]3[C@@]4(C)CC[C@H](OC(C)=O)C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)C[C@@H]2OC(C)=O
InChIInChI=1S/C36H56O6/c1-22(37)40-21-36-18-17-31(4,5)19-26(36)25-11-12-28-33(8)15-14-29(41-23(2)38)32(6,7)27(33)13-16-34(28,9)35(25,10)20-30(36)42-24(3)39/h11,26-30H,12-21H2,1-10H3/t26-,27-,28+,29-,30-,33-,34+,35+,36+/m0/s1
InChIKeyPDSQZLWIMADWQX-UFPXGYACSA-N
MW584.84 g/mol
LogP7.82
Rot. Bonds4

About [(4aS,5S,6aR,6aS,6bR,8aR,10S,12aR,14bS)-5,10-diacetyloxy-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

[(4aS,5S,6aR,6aS,6bR,8aR,10S,12aR,14bS)-5,10-diacetyloxy-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 (PubChem CID 15382798) has the molecular formula C36H56O6 and a molecular weight of 584.84 g/mol. Its IUPAC name is [(4aS,5S,6aR,6aS,6bR,8aR,10S,12aR,14bS)-5,10-diacetyloxy-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.

Molecular Properties

Compound Name[(4aS,5S,6aR,6aS,6bR,8aR,10S,12aR,14bS)-5,10-diacetyloxy-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
PubChem CID15382798
Molecular FormulaC36H56O6
Molecular Weight584.84 g/mol
Exact Mass584.41
IUPAC Name[(4aS,5S,6aR,6aS,6bR,8aR,10S,12aR,14bS)-5,10-diacetyloxy-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
SMILESCC(=O)OC[C@]12CCC(C)(C)C[C@H]1C1=CC[C@@H]3[C@@]4(C)CC[C@H](OC(C)=O)C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)C[C@@H]2OC(C)=O
InChIInChI=1S/C36H56O6/c1-22(37)40-21-36-18-17-31(4,5)19-26(36)25-11-12-28-33(8)15-14-29(41-23(2)38)32(6,7)27(33)13-16-34(28,9)35(25,10)20-30(36)42-24(3)39/h11,26-30H,12-21H2,1-10H3/t26-,27-,28+,29-,30-,33-,34+,35+,36+/m0/s1
InChIKeyPDSQZLWIMADWQX-UFPXGYACSA-N
XLogP7.82
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.84
LogP ≤ 57.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [(4aS,5S,6aR,6aS,6bR,8aR,10S,12aR,14bS)-5,10-diacetyloxy-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 with MolForge

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Related Compounds

[(3S,4aR,6aR,6bS,8aR,12aS,14aR,14bR)-4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl] acetate
CID 51398128
[(3S,4aR,6aR,6bS,8aS,12aR,14aR,14bR)-4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl] acetate
CID 13019941
[(3S,6aR,8aR,14bR)-4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl] acetate
CID 5318302
(8-hydroxy-4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl) acetate
CID 75090580
[(3S,6aR,6bS,8aS,14aR,14bR)-8a-carbonochloridoyl-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] acetate
CID 163860635
(4aS,6aS,6aR,6bS,8aR,10R,12aR,14bS)-10-acetyloxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
CID 125029149
methyl (4aS,6aR,6aS,6bR,8aR,10S,12aR,14bR)-10-acetyloxy-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 11124097
methyl (4aS,6aR,6aS,6bR,10S,12aR,14bR)-10-acetyloxy-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 91266281
(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
[(1S,2R,4aS,6aR,6aS,6bR,8aR,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-picen-4a-yl]methyl acetate
CID 168679858
[8a-(2-hydroxyethylcarbamoyl)-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] acetate
CID 123873936
methyl (4aS,6aR,6aS,6bR,10S,12aR,14bR)-10-acetyloxy-2,4a,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-2-carboxylate
CID 70603389

Frequently Asked Questions

What is the IUPAC name of [(4aS,5S,6aR,6aS,6bR,8aR,10S,12aR,14bS)-5,10-diacetyloxy-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?
The IUPAC name of [(4aS,5S,6aR,6aS,6bR,8aR,10S,12aR,14bS)-5,10-diacetyloxy-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 15382798) is [(4aS,5S,6aR,6aS,6bR,8aR,10S,12aR,14bS)-5,10-diacetyloxy-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.
What is the SMILES notation for [(4aS,5S,6aR,6aS,6bR,8aR,10S,12aR,14bS)-5,10-diacetyloxy-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?
The canonical SMILES for [(4aS,5S,6aR,6aS,6bR,8aR,10S,12aR,14bS)-5,10-diacetyloxy-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 is CC(=O)OC[C@]12CCC(C)(C)C[C@H]1C1=CC[C@@H]3[C@@]4(C)CC[C@H](OC(C)=O)C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)C[C@@H]2OC(C)=O.
What is the InChIKey of [(4aS,5S,6aR,6aS,6bR,8aR,10S,12aR,14bS)-5,10-diacetyloxy-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?
The InChIKey is PDSQZLWIMADWQX-UFPXGYACSA-N. The full InChI is InChI=1S/C36H56O6/c1-22(37)40-21-36-18-17-31(4,5)19-26(36)25-11-12-28-33(8)15-14-29(41-23(2)38)32(6,7)27(33)13-16-34(28,9)35(25,10)20-30(36)42-24(3)39/h11,26-30H,12-21H2,1-10H3/t26-,27-,28+,29-,30-,33-,34+,35+,36+/m0/s1.
What are the key properties of [(4aS,5S,6aR,6aS,6bR,8aR,10S,12aR,14bS)-5,10-diacetyloxy-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?
[(4aS,5S,6aR,6aS,6bR,8aR,10S,12aR,14bS)-5,10-diacetyloxy-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 has a molecular weight of 584.84 g/mol, XLogP of 7.82, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(4aS,5S,6aR,6aS,6bR,8aR,10S,12aR,14bS)-5,10-diacetyloxy-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 is sourced from PubChem (CID 15382798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).