[(6aS,6bS,8aR,11S,12aR,14aR)-3-acetyloxy-5-benzoylsulfanyl-4,6a,6b,8a,11,14a-hexamethyl-5,7,8,9,10,11,12,12a,13,14-decahydropicen-2-yl] acetate

C39H48O5S — CID 145301036

IUPAC[(6aS,6bS,8aR,11S,12aR,14aR)-3-acetyloxy-5-benzoylsulfanyl-4,6a,6b,8a,11,14a-hexamethyl-5,7,8,9,10,11,12,12a,13,14-decahydropicen-2-yl] acetate
SMILESCC(=O)Oc1cc2c(c(C)c1OC(C)=O)C(SC(=O)c1ccccc1)C=C1[C@@]2(C)CC[C@@]2(C)[C@@H]3C[C@@H](C)CC[C@]3(C)CC[C@]12C
InChIInChI=1S/C39H48O5S/c1-23-14-15-36(5)16-18-39(8)32-22-30(45-35(42)27-12-10-9-11-13-27)33-24(2)34(44-26(4)41)29(43-25(3)40)21-28(33)37(32,6)17-19-38(39,7)31(36)20-23/h9-13,21-23,30-31H,14-20H2,1-8H3/t23-,30?,31+,36+,37-,38-,39+/m0/s1
InChIKeyYXAFDDYLJGVXPZ-VXRIEQDMSA-N
MW628.88 g/mol
LogP9.70
Rot. Bonds4

About [(6aS,6bS,8aR,11S,12aR,14aR)-3-acetyloxy-5-benzoylsulfanyl-4,6a,6b,8a,11,14a-hexamethyl-5,7,8,9,10,11,12,12a,13,14-decahydropicen-2-yl] acetate

[(6aS,6bS,8aR,11S,12aR,14aR)-3-acetyloxy-5-benzoylsulfanyl-4,6a,6b,8a,11,14a-hexamethyl-5,7,8,9,10,11,12,12a,13,14-decahydropicen-2-yl] acetate (PubChem CID 145301036) has the molecular formula C39H48O5S and a molecular weight of 628.88 g/mol. Its IUPAC name is [(6aS,6bS,8aR,11S,12aR,14aR)-3-acetyloxy-5-benzoylsulfanyl-4,6a,6b,8a,11,14a-hexamethyl-5,7,8,9,10,11,12,12a,13,14-decahydropicen-2-yl] acetate.

Molecular Properties

Compound Name[(6aS,6bS,8aR,11S,12aR,14aR)-3-acetyloxy-5-benzoylsulfanyl-4,6a,6b,8a,11,14a-hexamethyl-5,7,8,9,10,11,12,12a,13,14-decahydropicen-2-yl] acetate
PubChem CID145301036
Molecular FormulaC39H48O5S
Molecular Weight628.88 g/mol
Exact Mass628.32
IUPAC Name[(6aS,6bS,8aR,11S,12aR,14aR)-3-acetyloxy-5-benzoylsulfanyl-4,6a,6b,8a,11,14a-hexamethyl-5,7,8,9,10,11,12,12a,13,14-decahydropicen-2-yl] acetate
SMILESCC(=O)Oc1cc2c(c(C)c1OC(C)=O)C(SC(=O)c1ccccc1)C=C1[C@@]2(C)CC[C@@]2(C)[C@@H]3C[C@@H](C)CC[C@]3(C)CC[C@]12C
InChIInChI=1S/C39H48O5S/c1-23-14-15-36(5)16-18-39(8)32-22-30(45-35(42)27-12-10-9-11-13-27)33-24(2)34(44-26(4)41)29(43-25(3)40)21-28(33)37(32,6)17-19-38(39,7)31(36)20-23/h9-13,21-23,30-31H,14-20H2,1-8H3/t23-,30?,31+,36+,37-,38-,39+/m0/s1
InChIKeyYXAFDDYLJGVXPZ-VXRIEQDMSA-N
XLogP9.70
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500628.88
LogP ≤ 59.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Analyze [(6aS,6bS,8aR,11S,12aR,14aR)-3-acetyloxy-5-benzoylsulfanyl-4,6a,6b,8a,11,14a-hexamethyl-5,7,8,9,10,11,12,12a,13,14-decahydropicen-2-yl] acetate with MolForge

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Related Compounds

[(6aS,6bS,8aS,11R,12aR,14aR)-3-acetyloxy-11-carbamoyl-4,6a,6b,8a,11,14a-hexamethyl-5-(2-methylpropanoylsulfanyl)-7,8,9,10,12,12a,13,14-octahydro-5H-picen-2-yl] acetate
CID 129067379
[(6aS,6bS,8aS,11R,12aR,14aR)-5-acetylsulfanyl-11-carbamoyl-4,6a,6b,8a,11,14a-hexamethyl-2-prop-1-en-2-yloxy-7,8,9,10,12,12a,13,14-octahydro-5H-picen-3-yl] acetate
CID 146609914
[(6aS,6bS,8aS,11R,12aR,14aR)-3-acetyloxy-11-formyl-4,6a,6b,8a,11,14a-hexamethyl-5-(3,3,3-trifluoropropanoylsulfanyl)-7,8,9,10,12,12a,13,14-octahydro-5H-picen-2-yl] acetate
CID 129067433
[(6aS,6bS,8aS,11R,12aR,14aR)-3-acetyloxy-11-[(dimethylamino)methyl]-4,6a,6b,8a,11,14a-hexamethyl-5-propan-2-ylsulfanyl-7,8,9,10,12,12a,13,14-octahydro-5H-picen-2-yl] acetate
CID 129067339
(2R,4aS,6aR,6aS,14aS,14bR)-8-acetylsulfanyl-10-hydroxy-11-methoxy-2,4a,6a,6a,9,14a-hexamethyl-3,4,5,6,8,13,14,14b-octahydro-1H-picene-2-carboxylic acid
CID 145301075
[(6aS,6bS,8aR,12aR,14aS)-3-acetyloxy-4,6a,6b,8a,11,11,14a-heptamethyl-7,8,9,10,12,12a,13,14-octahydro-5H-picen-2-yl] acetate
CID 129067594
(5R,6aS,6bS,8aR,11S,12aR,14aR)-5-(7-methoxy-1H-indol-3-yl)-4,6a,6b,8a,11,14a-hexamethyl-5,7,8,9,10,11,12,12a,13,14-decahydropicene-2,3-diol
CID 145435921
(5R,6aS,6bS,8aR,11S,12aR,14aR)-5-(4-methoxy-1H-indol-3-yl)-4,6a,6b,8a,11,14a-hexamethyl-5,7,8,9,10,11,12,12a,13,14-decahydropicene-2,3-diol;formic acid
CID 145435966
prop-2-ynyl (2R,4aS,6aR,6aS,8R,14aS,14bR)-10,11-diacetyloxy-8-(6-fluoro-1H-indol-3-yl)-2,4a,6a,6a,9,14a-hexamethyl-3,4,5,6,8,13,14,14b-octahydro-1H-picene-2-carboxylate
CID 162644284
3-[(6aS)-4,6a,6b,8a,11,14a-hexamethyl-5,7,8,9,10,11,12,12a,13,14-decahydropicen-5-yl]-6-chloro-1H-indole;formic acid
CID 145435950
3-[(6aS)-4,6a,6b,8a,11,14a-hexamethyl-5,7,8,9,10,11,12,12a,13,14-decahydropicen-5-yl]-5-chloro-1H-indole
CID 145435980
(2R,4aS,6aS,6aS,14aS,14bR)-10,11-dimethoxy-2,4a,6a,6a,9,14a-hexamethyl-3,4,5,6,8,13,14,14b-octahydro-1H-picene-2-carboxylic acid
CID 155561647

Frequently Asked Questions

What is the IUPAC name of [(6aS,6bS,8aR,11S,12aR,14aR)-3-acetyloxy-5-benzoylsulfanyl-4,6a,6b,8a,11,14a-hexamethyl-5,7,8,9,10,11,12,12a,13,14-decahydropicen-2-yl] acetate?
The IUPAC name of [(6aS,6bS,8aR,11S,12aR,14aR)-3-acetyloxy-5-benzoylsulfanyl-4,6a,6b,8a,11,14a-hexamethyl-5,7,8,9,10,11,12,12a,13,14-decahydropicen-2-yl] acetate (CID 145301036) is [(6aS,6bS,8aR,11S,12aR,14aR)-3-acetyloxy-5-benzoylsulfanyl-4,6a,6b,8a,11,14a-hexamethyl-5,7,8,9,10,11,12,12a,13,14-decahydropicen-2-yl] acetate.
What is the SMILES notation for [(6aS,6bS,8aR,11S,12aR,14aR)-3-acetyloxy-5-benzoylsulfanyl-4,6a,6b,8a,11,14a-hexamethyl-5,7,8,9,10,11,12,12a,13,14-decahydropicen-2-yl] acetate?
The canonical SMILES for [(6aS,6bS,8aR,11S,12aR,14aR)-3-acetyloxy-5-benzoylsulfanyl-4,6a,6b,8a,11,14a-hexamethyl-5,7,8,9,10,11,12,12a,13,14-decahydropicen-2-yl] acetate is CC(=O)Oc1cc2c(c(C)c1OC(C)=O)C(SC(=O)c1ccccc1)C=C1[C@@]2(C)CC[C@@]2(C)[C@@H]3C[C@@H](C)CC[C@]3(C)CC[C@]12C.
What is the InChIKey of [(6aS,6bS,8aR,11S,12aR,14aR)-3-acetyloxy-5-benzoylsulfanyl-4,6a,6b,8a,11,14a-hexamethyl-5,7,8,9,10,11,12,12a,13,14-decahydropicen-2-yl] acetate?
The InChIKey is YXAFDDYLJGVXPZ-VXRIEQDMSA-N. The full InChI is InChI=1S/C39H48O5S/c1-23-14-15-36(5)16-18-39(8)32-22-30(45-35(42)27-12-10-9-11-13-27)33-24(2)34(44-26(4)41)29(43-25(3)40)21-28(33)37(32,6)17-19-38(39,7)31(36)20-23/h9-13,21-23,30-31H,14-20H2,1-8H3/t23-,30?,31+,36+,37-,38-,39+/m0/s1.
What are the key properties of [(6aS,6bS,8aR,11S,12aR,14aR)-3-acetyloxy-5-benzoylsulfanyl-4,6a,6b,8a,11,14a-hexamethyl-5,7,8,9,10,11,12,12a,13,14-decahydropicen-2-yl] acetate?
[(6aS,6bS,8aR,11S,12aR,14aR)-3-acetyloxy-5-benzoylsulfanyl-4,6a,6b,8a,11,14a-hexamethyl-5,7,8,9,10,11,12,12a,13,14-decahydropicen-2-yl] acetate has a molecular weight of 628.88 g/mol, XLogP of 9.70, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(6aS,6bS,8aR,11S,12aR,14aR)-3-acetyloxy-5-benzoylsulfanyl-4,6a,6b,8a,11,14a-hexamethyl-5,7,8,9,10,11,12,12a,13,14-decahydropicen-2-yl] acetate is sourced from PubChem (CID 145301036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).