methyl (2S,4R,4aR,6aR,6aS,14aS,14bS)-4,10-dihydroxy-2,4,4a,6a,6a,9,14a-heptamethyl-11-oxo-3,5,6,13,14,14b-hexahydro-1H-picene-2-carboxylate

C31H42O5 — CID 162820546

IUPACmethyl (2S,4R,4aR,6aR,6aS,14aS,14bS)-4,10-dihydroxy-2,4,4a,6a,6a,9,14a-heptamethyl-11-oxo-3,5,6,13,14,14b-hexahydro-1H-picene-2-carboxylate
SMILESCOC(=O)[C@@]1(C)C[C@H]2[C@]3(C)CC[C@@]4(C)C5=CC(=O)C(O)=C(C)C5=CC=C4[C@@]3(C)CC[C@@]2(C)[C@](C)(O)C1
InChIInChI=1S/C31H42O5/c1-18-19-9-10-22-27(3,20(19)15-21(32)24(18)33)11-12-29(5)23-16-26(2,25(34)36-8)17-31(7,35)30(23,6)14-13-28(22,29)4/h9-10,15,23,33,35H,11-14,16-17H2,1-8H3/t23-,26-,27-,28+,29-,30+,31+/m0/s1
InChIKeyMHNISCKQPOFKLG-IFUWMICHSA-N
MW494.67 g/mol
LogP6.15
Rot. Bonds1

About methyl (2S,4R,4aR,6aR,6aS,14aS,14bS)-4,10-dihydroxy-2,4,4a,6a,6a,9,14a-heptamethyl-11-oxo-3,5,6,13,14,14b-hexahydro-1H-picene-2-carboxylate

methyl (2S,4R,4aR,6aR,6aS,14aS,14bS)-4,10-dihydroxy-2,4,4a,6a,6a,9,14a-heptamethyl-11-oxo-3,5,6,13,14,14b-hexahydro-1H-picene-2-carboxylate (PubChem CID 162820546) has the molecular formula C31H42O5 and a molecular weight of 494.67 g/mol. Its IUPAC name is methyl (2S,4R,4aR,6aR,6aS,14aS,14bS)-4,10-dihydroxy-2,4,4a,6a,6a,9,14a-heptamethyl-11-oxo-3,5,6,13,14,14b-hexahydro-1H-picene-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,4R,4aR,6aR,6aS,14aS,14bS)-4,10-dihydroxy-2,4,4a,6a,6a,9,14a-heptamethyl-11-oxo-3,5,6,13,14,14b-hexahydro-1H-picene-2-carboxylate
PubChem CID162820546
Molecular FormulaC31H42O5
Molecular Weight494.67 g/mol
Exact Mass494.30
IUPAC Namemethyl (2S,4R,4aR,6aR,6aS,14aS,14bS)-4,10-dihydroxy-2,4,4a,6a,6a,9,14a-heptamethyl-11-oxo-3,5,6,13,14,14b-hexahydro-1H-picene-2-carboxylate
SMILESCOC(=O)[C@@]1(C)C[C@H]2[C@]3(C)CC[C@@]4(C)C5=CC(=O)C(O)=C(C)C5=CC=C4[C@@]3(C)CC[C@@]2(C)[C@](C)(O)C1
InChIInChI=1S/C31H42O5/c1-18-19-9-10-22-27(3,20(19)15-21(32)24(18)33)11-12-29(5)23-16-26(2,25(34)36-8)17-31(7,35)30(23,6)14-13-28(22,29)4/h9-10,15,23,33,35H,11-14,16-17H2,1-8H3/t23-,26-,27-,28+,29-,30+,31+/m0/s1
InChIKeyMHNISCKQPOFKLG-IFUWMICHSA-N
XLogP6.15
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.67
LogP ≤ 56.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze methyl (2S,4R,4aR,6aR,6aS,14aS,14bS)-4,10-dihydroxy-2,4,4a,6a,6a,9,14a-heptamethyl-11-oxo-3,5,6,13,14,14b-hexahydro-1H-picene-2-carboxylate with MolForge

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Related Compounds

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(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
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(2R,4aS,6aR,6aS,14aS,14bS)-10-hydroxy-2,4,4a,6a,6a,9,14a-heptamethyl-11-oxo-1,3,4,5,6,13,14,14b-octahydropicene-2-carboxylic acid
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(6aS,6bS,8aS,11R,12aR,14aR)-3-hydroxy-4,6a,6b,8a,11,14a-hexamethyl-11-propanoyl-7,8,9,10,12,12a,13,14-octahydropicen-2-one
CID 58338790
(2R,4aS,6aR,6aS,14aS,14bR)-10-hydroxy-N,N,2,4a,6a,6a,9,14a-octamethyl-11-oxo-1,3,4,5,6,13,14,14b-octahydropicene-2-carboxamide
CID 25197172
(2R,4aS,6aR,6aS,14aS,14bR)-10-hydroxy-2,4a,6a,6a,9,14a-hexamethyl-11-oxo-N-propan-2-yl-1,3,4,5,6,13,14,14b-octahydropicene-2-carboxamide
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(2R,4aS,6aR,6aS,14aS,14bR)-N-(1,3-dihydroxypropan-2-yl)-10-hydroxy-2,4a,6a,6a,9,14a-hexamethyl-11-oxo-1,3,4,5,6,13,14,14b-octahydropicene-2-carboxamide
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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

Frequently Asked Questions

What is the IUPAC name of methyl (2S,4R,4aR,6aR,6aS,14aS,14bS)-4,10-dihydroxy-2,4,4a,6a,6a,9,14a-heptamethyl-11-oxo-3,5,6,13,14,14b-hexahydro-1H-picene-2-carboxylate?
The IUPAC name of methyl (2S,4R,4aR,6aR,6aS,14aS,14bS)-4,10-dihydroxy-2,4,4a,6a,6a,9,14a-heptamethyl-11-oxo-3,5,6,13,14,14b-hexahydro-1H-picene-2-carboxylate (CID 162820546) is methyl (2S,4R,4aR,6aR,6aS,14aS,14bS)-4,10-dihydroxy-2,4,4a,6a,6a,9,14a-heptamethyl-11-oxo-3,5,6,13,14,14b-hexahydro-1H-picene-2-carboxylate.
What is the SMILES notation for methyl (2S,4R,4aR,6aR,6aS,14aS,14bS)-4,10-dihydroxy-2,4,4a,6a,6a,9,14a-heptamethyl-11-oxo-3,5,6,13,14,14b-hexahydro-1H-picene-2-carboxylate?
The canonical SMILES for methyl (2S,4R,4aR,6aR,6aS,14aS,14bS)-4,10-dihydroxy-2,4,4a,6a,6a,9,14a-heptamethyl-11-oxo-3,5,6,13,14,14b-hexahydro-1H-picene-2-carboxylate is COC(=O)[C@@]1(C)C[C@H]2[C@]3(C)CC[C@@]4(C)C5=CC(=O)C(O)=C(C)C5=CC=C4[C@@]3(C)CC[C@@]2(C)[C@](C)(O)C1.
What is the InChIKey of methyl (2S,4R,4aR,6aR,6aS,14aS,14bS)-4,10-dihydroxy-2,4,4a,6a,6a,9,14a-heptamethyl-11-oxo-3,5,6,13,14,14b-hexahydro-1H-picene-2-carboxylate?
The InChIKey is MHNISCKQPOFKLG-IFUWMICHSA-N. The full InChI is InChI=1S/C31H42O5/c1-18-19-9-10-22-27(3,20(19)15-21(32)24(18)33)11-12-29(5)23-16-26(2,25(34)36-8)17-31(7,35)30(23,6)14-13-28(22,29)4/h9-10,15,23,33,35H,11-14,16-17H2,1-8H3/t23-,26-,27-,28+,29-,30+,31+/m0/s1.
What are the key properties of methyl (2S,4R,4aR,6aR,6aS,14aS,14bS)-4,10-dihydroxy-2,4,4a,6a,6a,9,14a-heptamethyl-11-oxo-3,5,6,13,14,14b-hexahydro-1H-picene-2-carboxylate?
methyl (2S,4R,4aR,6aR,6aS,14aS,14bS)-4,10-dihydroxy-2,4,4a,6a,6a,9,14a-heptamethyl-11-oxo-3,5,6,13,14,14b-hexahydro-1H-picene-2-carboxylate has a molecular weight of 494.67 g/mol, XLogP of 6.15, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,4R,4aR,6aR,6aS,14aS,14bS)-4,10-dihydroxy-2,4,4a,6a,6a,9,14a-heptamethyl-11-oxo-3,5,6,13,14,14b-hexahydro-1H-picene-2-carboxylate is sourced from PubChem (CID 162820546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).