methyl (2R,4aS,6aR,6aS,9R,10R,14aS,14bR)-10-butanoyloxy-9-(hydroxymethyl)-2,4a,6a,6a,9,14a-hexamethyl-11-oxo-3,4,5,6,10,13,14,14b-octahydro-1H-picene-2-carboxylate

C35H50O6 — CID 165387073

IUPACmethyl (2R,4aS,6aR,6aS,9R,10R,14aS,14bR)-10-butanoyloxy-9-(hydroxymethyl)-2,4a,6a,6a,9,14a-hexamethyl-11-oxo-3,4,5,6,10,13,14,14b-octahydro-1H-picene-2-carboxylate
SMILESCCCC(=O)O[C@H]1C(=O)C=C2C(=CC=C3[C@@]2(C)CC[C@@]2(C)[C@@H]4C[C@](C)(C(=O)OC)CC[C@]4(C)CC[C@]32C)[C@]1(C)CO
InChIInChI=1S/C35H50O6/c1-9-10-27(38)41-28-24(37)19-23-22(33(28,5)21-36)11-12-25-32(23,4)16-18-35(7)26-20-31(3,29(39)40-8)14-13-30(26,2)15-17-34(25,35)6/h11-12,19,26,28,36H,9-10,13-18,20-21H2,1-8H3/t26-,28+,30-,31-,32+,33+,34-,35+/m1/s1
InChIKeyFGIKNZADOIFIBM-QYYSMQCHSA-N
MW566.78 g/mol
LogP6.66
Rot. Bonds5

About methyl (2R,4aS,6aR,6aS,9R,10R,14aS,14bR)-10-butanoyloxy-9-(hydroxymethyl)-2,4a,6a,6a,9,14a-hexamethyl-11-oxo-3,4,5,6,10,13,14,14b-octahydro-1H-picene-2-carboxylate

methyl (2R,4aS,6aR,6aS,9R,10R,14aS,14bR)-10-butanoyloxy-9-(hydroxymethyl)-2,4a,6a,6a,9,14a-hexamethyl-11-oxo-3,4,5,6,10,13,14,14b-octahydro-1H-picene-2-carboxylate (PubChem CID 165387073) has the molecular formula C35H50O6 and a molecular weight of 566.78 g/mol. Its IUPAC name is methyl (2R,4aS,6aR,6aS,9R,10R,14aS,14bR)-10-butanoyloxy-9-(hydroxymethyl)-2,4a,6a,6a,9,14a-hexamethyl-11-oxo-3,4,5,6,10,13,14,14b-octahydro-1H-picene-2-carboxylate.

Molecular Properties

Compound Namemethyl (2R,4aS,6aR,6aS,9R,10R,14aS,14bR)-10-butanoyloxy-9-(hydroxymethyl)-2,4a,6a,6a,9,14a-hexamethyl-11-oxo-3,4,5,6,10,13,14,14b-octahydro-1H-picene-2-carboxylate
PubChem CID165387073
Molecular FormulaC35H50O6
Molecular Weight566.78 g/mol
Exact Mass566.36
IUPAC Namemethyl (2R,4aS,6aR,6aS,9R,10R,14aS,14bR)-10-butanoyloxy-9-(hydroxymethyl)-2,4a,6a,6a,9,14a-hexamethyl-11-oxo-3,4,5,6,10,13,14,14b-octahydro-1H-picene-2-carboxylate
SMILESCCCC(=O)O[C@H]1C(=O)C=C2C(=CC=C3[C@@]2(C)CC[C@@]2(C)[C@@H]4C[C@](C)(C(=O)OC)CC[C@]4(C)CC[C@]32C)[C@]1(C)CO
InChIInChI=1S/C35H50O6/c1-9-10-27(38)41-28-24(37)19-23-22(33(28,5)21-36)11-12-25-32(23,4)16-18-35(7)26-20-31(3,29(39)40-8)14-13-30(26,2)15-17-34(25,35)6/h11-12,19,26,28,36H,9-10,13-18,20-21H2,1-8H3/t26-,28+,30-,31-,32+,33+,34-,35+/m1/s1
InChIKeyFGIKNZADOIFIBM-QYYSMQCHSA-N
XLogP6.66
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.78
LogP ≤ 56.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl (2R,4aS,6aR,6aS,9R,10R,14aS,14bR)-10-butanoyloxy-9-(hydroxymethyl)-2,4a,6a,6a,9,14a-hexamethyl-11-oxo-3,4,5,6,10,13,14,14b-octahydro-1H-picene-2-carboxylate with MolForge

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Related Compounds

methyl (2R,4aS,6aR,6aS,9S,14aS,14bR)-9-hydroxy-2,4a,6a,6a,9,14a-hexamethyl-10,11-dioxo-1,3,4,5,6,13,14,14b-octahydropicene-2-carboxylate
CID 10928927
(2R,4aS,6aR,6aS,9R,10R,14aS,14bR)-N,10-dihydroxy-9-(hydroxymethyl)-2,4a,6a,6a,9,14a-hexamethyl-11-oxo-3,4,5,6,10,13,14,14b-octahydro-1H-picene-2-carboxamide
CID 165387097
(2R,4aS,6aR,6aS,9R,10R,14aS,14bR)-10-hydroxy-9-(hydroxymethyl)-2,4a,6a,6a,9,14a-hexamethyl-11-oxo-3,4,5,6,10,13,14,14b-octahydro-1H-picene-2-carboxamide
CID 165387067
methyl (2R,4aR,6aS,6aS,14aR,14bS)-10-hydroxy-2,4a,6a,6a,9,14a-hexamethyl-11-oxo-1,3,4,5,6,13,14,14b-octahydropicene-2-carboxylate
CID 163073282
methyl 1,11,14,17,20-pentamethyl-6,8-dioxo-7-oxapentacyclo[12.8.0.02,11.05,10.015,20]docosa-2,4,9-triene-17-carboxylate
CID 14707060
(2R,4aS,6aR,6aS,9S,14aS,14bR)-10-(2-carbamoylhydrazinyl)-9-methoxy-2,4a,6a,6a,9,14a-hexamethyl-11-oxo-3,4,5,6,10,13,14,14b-octahydro-1H-picene-2-carboxylic acid
CID 175315473
(2R,4aS,6aR,6aS,9R,14aS,14bR)-N-hydroxy-9-(hydroxymethyl)-2,4a,6a,6a,9,14a-hexamethyl-10,11-dioxo-1,3,4,5,6,13,14,14b-octahydropicene-2-carboxamide;(2R,4aS,6aR,6aS,9R,10R,14aS,14bR)-10-hydroxy-9-(hydroxymethyl)-2,4a,6a,6a,9,14a-hexamethyl-11-oxo-3,4,5,6,10,13,14,14b-octahydro-1H-picene-2-carboxamide
CID 167560164
(2R,4aS,6aR,6aS,9S,14aS,14bR)-9-methoxy-2,4a,6a,6a,9,14a-hexamethyl-11-oxo-10-(2-oxopropylimino)-1,3,4,5,6,13,14,14b-octahydropicene-2-carboxylic acid
CID 167652990
(2-methoxy-2-oxoethyl) (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-octahydropicene-2-carboxylate
CID 59428287
methyl 10-hydroxy-2-(hydroxymethyl)-4a,6a,6a,9,14a-pentamethyl-11-oxo-1,3,4,5,6,13,14,14b-octahydropicene-2-carboxylate
CID 85182479
methyl 10-(dimethylcarbamoyloxy)-2,4a,6a,6a,9,14a-hexamethyl-11-oxo-1,3,4,5,6,13,14,14b-octahydropicene-2-carboxylate
CID 24996118
methyl (2S,4aS,6aS,6aR,14aS,14bS)-11-[[(4S,6aR,6bS,8aR,11S,12aS,14aR)-11-methoxycarbonyl-4,6a,6b,8a,11,14a-hexamethyl-2,3-dioxo-7,8,9,10,12,12a,13,14-octahydropicen-4-yl]oxy]-10-hydroxy-2,4a,6a,6a,9,14a-hexamethyl-8-oxo-1,3,4,5,6,13,14,14b-octahydropicene-2-carboxylate
CID 162979215

Frequently Asked Questions

What is the IUPAC name of methyl (2R,4aS,6aR,6aS,9R,10R,14aS,14bR)-10-butanoyloxy-9-(hydroxymethyl)-2,4a,6a,6a,9,14a-hexamethyl-11-oxo-3,4,5,6,10,13,14,14b-octahydro-1H-picene-2-carboxylate?
The IUPAC name of methyl (2R,4aS,6aR,6aS,9R,10R,14aS,14bR)-10-butanoyloxy-9-(hydroxymethyl)-2,4a,6a,6a,9,14a-hexamethyl-11-oxo-3,4,5,6,10,13,14,14b-octahydro-1H-picene-2-carboxylate (CID 165387073) is methyl (2R,4aS,6aR,6aS,9R,10R,14aS,14bR)-10-butanoyloxy-9-(hydroxymethyl)-2,4a,6a,6a,9,14a-hexamethyl-11-oxo-3,4,5,6,10,13,14,14b-octahydro-1H-picene-2-carboxylate.
What is the SMILES notation for methyl (2R,4aS,6aR,6aS,9R,10R,14aS,14bR)-10-butanoyloxy-9-(hydroxymethyl)-2,4a,6a,6a,9,14a-hexamethyl-11-oxo-3,4,5,6,10,13,14,14b-octahydro-1H-picene-2-carboxylate?
The canonical SMILES for methyl (2R,4aS,6aR,6aS,9R,10R,14aS,14bR)-10-butanoyloxy-9-(hydroxymethyl)-2,4a,6a,6a,9,14a-hexamethyl-11-oxo-3,4,5,6,10,13,14,14b-octahydro-1H-picene-2-carboxylate is CCCC(=O)O[C@H]1C(=O)C=C2C(=CC=C3[C@@]2(C)CC[C@@]2(C)[C@@H]4C[C@](C)(C(=O)OC)CC[C@]4(C)CC[C@]32C)[C@]1(C)CO.
What is the InChIKey of methyl (2R,4aS,6aR,6aS,9R,10R,14aS,14bR)-10-butanoyloxy-9-(hydroxymethyl)-2,4a,6a,6a,9,14a-hexamethyl-11-oxo-3,4,5,6,10,13,14,14b-octahydro-1H-picene-2-carboxylate?
The InChIKey is FGIKNZADOIFIBM-QYYSMQCHSA-N. The full InChI is InChI=1S/C35H50O6/c1-9-10-27(38)41-28-24(37)19-23-22(33(28,5)21-36)11-12-25-32(23,4)16-18-35(7)26-20-31(3,29(39)40-8)14-13-30(26,2)15-17-34(25,35)6/h11-12,19,26,28,36H,9-10,13-18,20-21H2,1-8H3/t26-,28+,30-,31-,32+,33+,34-,35+/m1/s1.
What are the key properties of methyl (2R,4aS,6aR,6aS,9R,10R,14aS,14bR)-10-butanoyloxy-9-(hydroxymethyl)-2,4a,6a,6a,9,14a-hexamethyl-11-oxo-3,4,5,6,10,13,14,14b-octahydro-1H-picene-2-carboxylate?
methyl (2R,4aS,6aR,6aS,9R,10R,14aS,14bR)-10-butanoyloxy-9-(hydroxymethyl)-2,4a,6a,6a,9,14a-hexamethyl-11-oxo-3,4,5,6,10,13,14,14b-octahydro-1H-picene-2-carboxylate has a molecular weight of 566.78 g/mol, XLogP of 6.66, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,4aS,6aR,6aS,9R,10R,14aS,14bR)-10-butanoyloxy-9-(hydroxymethyl)-2,4a,6a,6a,9,14a-hexamethyl-11-oxo-3,4,5,6,10,13,14,14b-octahydro-1H-picene-2-carboxylate is sourced from PubChem (CID 165387073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).