[(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

C36H49NO5S — CID 146609914

IUPAC[(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
SMILESC=C(C)Oc1cc2c(c(C)c1OC(C)=O)C(SC(C)=O)C=C1[C@@]2(C)CC[C@@]2(C)[C@@H]3C[C@](C)(C(N)=O)CC[C@]3(C)CC[C@]12C
InChIInChI=1S/C36H49NO5S/c1-20(2)41-25-17-24-29(21(3)30(25)42-22(4)38)26(43-23(5)39)18-27-34(24,8)14-16-36(10)28-19-33(7,31(37)40)12-11-32(28,6)13-15-35(27,36)9/h17-18,26,28H,1,11-16,19H2,2-10H3,(H2,37,40)/t26?,28-,32-,33-,34+,35-,36+/m1/s1
InChIKeySUXSDEKWPCFGQO-YUCMCMBJSA-N
MW607.86 g/mol
LogP8.25
Rot. Bonds5

About [(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

[(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 (PubChem CID 146609914) has the molecular formula C36H49NO5S and a molecular weight of 607.86 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID146609914
Molecular FormulaC36H49NO5S
Molecular Weight607.86 g/mol
Exact Mass607.33
IUPAC Name[(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
SMILESC=C(C)Oc1cc2c(c(C)c1OC(C)=O)C(SC(C)=O)C=C1[C@@]2(C)CC[C@@]2(C)[C@@H]3C[C@](C)(C(N)=O)CC[C@]3(C)CC[C@]12C
InChIInChI=1S/C36H49NO5S/c1-20(2)41-25-17-24-29(21(3)30(25)42-22(4)38)26(43-23(5)39)18-27-34(24,8)14-16-36(10)28-19-33(7,31(37)40)12-11-32(28,6)13-15-35(27,36)9/h17-18,26,28H,1,11-16,19H2,2-10H3,(H2,37,40)/t26?,28-,32-,33-,34+,35-,36+/m1/s1
InChIKeySUXSDEKWPCFGQO-YUCMCMBJSA-N
XLogP8.25
TPSA95.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500607.86
LogP ≤ 58.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Analyze [(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 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
(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,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
[(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
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
[(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
[(6aS,6bS,8aS,11R,12aR,14aR)-11-carbamoyl-4,6a,6b,8a,11,14a-hexamethyl-2-oxo-7,8,9,10,12,12a,13,14-octahydropicen-3-yl] ethyl carbonate;[(6aS,6bS,8aS,11R,12aR,14aR)-11-carbamoyl-2-hydroxy-4,6a,6b,8a,11,14a-hexamethyl-5-propan-2-ylsulfanyl-7,8,9,10,12,12a,13,14-octahydro-5H-picen-3-yl] ethyl carbonate;[(6aS,6bS,8aS,11R,12aR,14aR)-11-carbamoyl-3-hydroxy-4,6a,6b,8a,11,14a-hexamethyl-5-propan-2-ylsulfanyl-7,8,9,10,12,12a,13,14-octahydro-5H-picen-2-yl] ethyl carbonate;ethyl methyl carbonate;methane;methanol;propane-2-thiol
CID 159871387
(2R,4aS,6aR,6aS,8R,14aS,14bR)-10,11-dihydroxy-8-[(1S)-1-hydroxyethyl]-2,4a,6a,6a,9,14a-hexamethyl-3,4,5,6,8,13,14,14b-octahydro-1H-picene-2-carboxylic acid
CID 162934494
(6aS,6bS,8aS,11R,12aR,14aR)-2,3-dihydroxy-11-methoxycarbonyl-4,6a,6b,8a,11,14a-hexamethyl-7,8,9,10,12,12a,13,14-octahydro-5H-picene-5-sulfonic acid
CID 59546534
sodium (6aS,6bS,8aS,11R,12aR,14aR)-11-carboxy-2,3-dihydroxy-4,6a,6b,8a,11,14a-hexamethyl-7,8,9,10,12,12a,13,14-octahydro-5H-picene-5-sulfonate
CID 42630195
(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,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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is C=C(C)Oc1cc2c(c(C)c1OC(C)=O)C(SC(C)=O)C=C1[C@@]2(C)CC[C@@]2(C)[C@@H]3C[C@](C)(C(N)=O)CC[C@]3(C)CC[C@]12C.
What is the InChIKey of [(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?
The InChIKey is SUXSDEKWPCFGQO-YUCMCMBJSA-N. The full InChI is InChI=1S/C36H49NO5S/c1-20(2)41-25-17-24-29(21(3)30(25)42-22(4)38)26(43-23(5)39)18-27-34(24,8)14-16-36(10)28-19-33(7,31(37)40)12-11-32(28,6)13-15-35(27,36)9/h17-18,26,28H,1,11-16,19H2,2-10H3,(H2,37,40)/t26?,28-,32-,33-,34+,35-,36+/m1/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 607.86 g/mol, XLogP of 8.25, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 146609914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).