propyl (4aR,6aS,6aS,6bS,8aR,10R,11S,12aR,14bS)-10,11-diacetyloxy-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

C37H58O6 — CID 95369492

IUPACpropyl (4aR,6aS,6aS,6bS,8aR,10R,11S,12aR,14bS)-10,11-diacetyloxy-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
SMILESCCCOC(=O)[C@@]12CCC(C)(C)C[C@H]1C1=CC[C@H]3[C@@]4(C)C[C@H](OC(C)=O)[C@H](OC(C)=O)C(C)(C)[C@@H]4CC[C@]3(C)[C@]1(C)CC2
InChIInChI=1S/C37H58O6/c1-11-20-41-31(40)37-18-16-32(4,5)21-26(37)25-12-13-29-34(8)22-27(42-23(2)38)30(43-24(3)39)33(6,7)28(34)14-15-36(29,10)35(25,9)17-19-37/h12,26-30H,11,13-22H2,1-10H3/t26-,27-,28-,29-,30-,34-,35+,36-,37+/m0/s1
InChIKeyUQTYFVNEWZQAOL-KSJXGWHTSA-N
MW598.87 g/mol
LogP8.21
Rot. Bonds5

About propyl (4aR,6aS,6aS,6bS,8aR,10R,11S,12aR,14bS)-10,11-diacetyloxy-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

propyl (4aR,6aS,6aS,6bS,8aR,10R,11S,12aR,14bS)-10,11-diacetyloxy-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 (PubChem CID 95369492) has the molecular formula C37H58O6 and a molecular weight of 598.87 g/mol. Its IUPAC name is propyl (4aR,6aS,6aS,6bS,8aR,10R,11S,12aR,14bS)-10,11-diacetyloxy-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.

Molecular Properties

Compound Namepropyl (4aR,6aS,6aS,6bS,8aR,10R,11S,12aR,14bS)-10,11-diacetyloxy-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
PubChem CID95369492
Molecular FormulaC37H58O6
Molecular Weight598.87 g/mol
Exact Mass598.42
IUPAC Namepropyl (4aR,6aS,6aS,6bS,8aR,10R,11S,12aR,14bS)-10,11-diacetyloxy-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
SMILESCCCOC(=O)[C@@]12CCC(C)(C)C[C@H]1C1=CC[C@H]3[C@@]4(C)C[C@H](OC(C)=O)[C@H](OC(C)=O)C(C)(C)[C@@H]4CC[C@]3(C)[C@]1(C)CC2
InChIInChI=1S/C37H58O6/c1-11-20-41-31(40)37-18-16-32(4,5)21-26(37)25-12-13-29-34(8)22-27(42-23(2)38)30(43-24(3)39)33(6,7)28(34)14-15-36(29,10)35(25,9)17-19-37/h12,26-30H,11,13-22H2,1-10H3/t26-,27-,28-,29-,30-,34-,35+,36-,37+/m0/s1
InChIKeyUQTYFVNEWZQAOL-KSJXGWHTSA-N
XLogP8.21
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.87
LogP ≤ 58.21
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 propyl (4aR,6aS,6aS,6bS,8aR,10R,11S,12aR,14bS)-10,11-diacetyloxy-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 with MolForge

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Related Compounds

methyl (4aS,6aS,6bR,10R,11R,12aR)-10,11-diacetyloxy-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 24739979
methyl (4aS,6aR,6aS,6bR,8aR,10S,11S,12aR,14bS)-11-acetyloxy-10-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 57397350
dimethyl 2,3-diacetyloxy-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4,8a-dicarboxylate
CID 163000804
[(2S,3S,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-3-acetyloxy-8a-(benzylcarbamoyl)-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-2-yl] acetate
CID 155546238
[(2R,3R,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-3-acetyloxy-8a-(benzylcarbamoyl)-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-2-yl] acetate
CID 127031718
methyl (4aS,6aR,6aS,6bR,8aR,9R,10S,11R,12aR,14bS)-10-acetyloxy-9-(acetyloxymethyl)-11-methoxy-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
CID 162945603
4-bromobutyl (4aS,6aS,6bR,10R,11R,12aR)-10,11-dihydroxy-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 11556253
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
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,8aR,12aR,14bS)-10,11-dihydroxy-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 22294582
methyl (4aS,6aS,6aR,6bR,8aR,10R,11R,12aR,14bS)-10,11-dihydroxy-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 162953517
(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

Frequently Asked Questions

What is the IUPAC name of propyl (4aR,6aS,6aS,6bS,8aR,10R,11S,12aR,14bS)-10,11-diacetyloxy-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?
The IUPAC name of propyl (4aR,6aS,6aS,6bS,8aR,10R,11S,12aR,14bS)-10,11-diacetyloxy-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 95369492) is propyl (4aR,6aS,6aS,6bS,8aR,10R,11S,12aR,14bS)-10,11-diacetyloxy-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.
What is the SMILES notation for propyl (4aR,6aS,6aS,6bS,8aR,10R,11S,12aR,14bS)-10,11-diacetyloxy-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?
The canonical SMILES for propyl (4aR,6aS,6aS,6bS,8aR,10R,11S,12aR,14bS)-10,11-diacetyloxy-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 is CCCOC(=O)[C@@]12CCC(C)(C)C[C@H]1C1=CC[C@H]3[C@@]4(C)C[C@H](OC(C)=O)[C@H](OC(C)=O)C(C)(C)[C@@H]4CC[C@]3(C)[C@]1(C)CC2.
What is the InChIKey of propyl (4aR,6aS,6aS,6bS,8aR,10R,11S,12aR,14bS)-10,11-diacetyloxy-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?
The InChIKey is UQTYFVNEWZQAOL-KSJXGWHTSA-N. The full InChI is InChI=1S/C37H58O6/c1-11-20-41-31(40)37-18-16-32(4,5)21-26(37)25-12-13-29-34(8)22-27(42-23(2)38)30(43-24(3)39)33(6,7)28(34)14-15-36(29,10)35(25,9)17-19-37/h12,26-30H,11,13-22H2,1-10H3/t26-,27-,28-,29-,30-,34-,35+,36-,37+/m0/s1.
What are the key properties of propyl (4aR,6aS,6aS,6bS,8aR,10R,11S,12aR,14bS)-10,11-diacetyloxy-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?
propyl (4aR,6aS,6aS,6bS,8aR,10R,11S,12aR,14bS)-10,11-diacetyloxy-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 has a molecular weight of 598.87 g/mol, XLogP of 8.21, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for propyl (4aR,6aS,6aS,6bS,8aR,10R,11S,12aR,14bS)-10,11-diacetyloxy-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 is sourced from PubChem (CID 95369492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).