[(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

C38H57NO4S — CID 129067339

IUPAC[(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
SMILESCC(=O)Oc1cc2c(c(C)c1OC(C)=O)C(SC(C)C)C=C1[C@@]2(C)CC[C@@]2(C)[C@@H]3C[C@](C)(CN(C)C)CC[C@]3(C)CC[C@]12C
InChIInChI=1S/C38H57NO4S/c1-23(2)44-29-20-30-36(8,27-19-28(42-25(4)40)33(43-26(5)41)24(3)32(27)29)16-18-38(10)31-21-34(6,22-39(11)12)13-14-35(31,7)15-17-37(30,38)9/h19-20,23,29,31H,13-18,21-22H2,1-12H3/t29?,31-,34-,35-,36+,37-,38+/m1/s1
InChIKeyCBLNANHNMCCLMW-ZVQPGIKLSA-N
MW623.94 g/mol
LogP9.20
Rot. Bonds6

About [(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

[(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 (PubChem CID 129067339) has the molecular formula C38H57NO4S and a molecular weight of 623.94 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID129067339
Molecular FormulaC38H57NO4S
Molecular Weight623.94 g/mol
Exact Mass623.40
IUPAC Name[(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
SMILESCC(=O)Oc1cc2c(c(C)c1OC(C)=O)C(SC(C)C)C=C1[C@@]2(C)CC[C@@]2(C)[C@@H]3C[C@](C)(CN(C)C)CC[C@]3(C)CC[C@]12C
InChIInChI=1S/C38H57NO4S/c1-23(2)44-29-20-30-36(8,27-19-28(42-25(4)40)33(43-26(5)41)24(3)32(27)29)16-18-38(10)31-21-34(6,22-39(11)12)13-14-35(31,7)15-17-37(30,38)9/h19-20,23,29,31H,13-18,21-22H2,1-12H3/t29?,31-,34-,35-,36+,37-,38+/m1/s1
InChIKeyCBLNANHNMCCLMW-ZVQPGIKLSA-N
XLogP9.20
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500623.94
LogP ≤ 59.20
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'}

Analyze [(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 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,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
[(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
(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)-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
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
(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
N-[[(2R,4aS,6aR,6aS,14aS,14bR)-10-hydroxy-2,4a,6a,6a,9,14a-hexamethyl-11-oxo-1,3,4,5,6,13,14,14b-octahydropicen-2-yl]methyl]-N-methylacetamide
CID 129067587
(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)-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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is CC(=O)Oc1cc2c(c(C)c1OC(C)=O)C(SC(C)C)C=C1[C@@]2(C)CC[C@@]2(C)[C@@H]3C[C@](C)(CN(C)C)CC[C@]3(C)CC[C@]12C.
What is the InChIKey of [(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?
The InChIKey is CBLNANHNMCCLMW-ZVQPGIKLSA-N. The full InChI is InChI=1S/C38H57NO4S/c1-23(2)44-29-20-30-36(8,27-19-28(42-25(4)40)33(43-26(5)41)24(3)32(27)29)16-18-38(10)31-21-34(6,22-39(11)12)13-14-35(31,7)15-17-37(30,38)9/h19-20,23,29,31H,13-18,21-22H2,1-12H3/t29?,31-,34-,35-,36+,37-,38+/m1/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 623.94 g/mol, XLogP of 9.20, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 129067339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).