methyl (2R,4aS,14aS,14bR)-10-hydroxy-11-methoxy-2,4a,6a,6a,9,14a-hexamethyl-3,4,5,6,8,13,14,14b-octahydro-1H-picene-2-carboxylate

C31H44O4 — CID 163966703

IUPACmethyl (2R,4aS,14aS,14bR)-10-hydroxy-11-methoxy-2,4a,6a,6a,9,14a-hexamethyl-3,4,5,6,8,13,14,14b-octahydro-1H-picene-2-carboxylate
SMILESCOC(=O)[C@]1(C)CC[C@]2(C)CCC3(C)C4=CCc5c(cc(OC)c(O)c5C)C4(C)CC[C@@]3(C)[C@@H]2C1
InChIInChI=1S/C31H44O4/c1-19-20-9-10-23-29(4,21(20)17-22(34-7)25(19)32)14-16-31(6)24-18-28(3,26(33)35-8)12-11-27(24,2)13-15-30(23,31)5/h10,17,24,32H,9,11-16,18H2,1-8H3/t24-,27-,28-,29?,30?,31+/m1/s1
InChIKeySMKTVMGGXSRBQK-PEBQDNHDSA-N
MW480.69 g/mol
LogP7.04
Rot. Bonds2

About methyl (2R,4aS,14aS,14bR)-10-hydroxy-11-methoxy-2,4a,6a,6a,9,14a-hexamethyl-3,4,5,6,8,13,14,14b-octahydro-1H-picene-2-carboxylate

methyl (2R,4aS,14aS,14bR)-10-hydroxy-11-methoxy-2,4a,6a,6a,9,14a-hexamethyl-3,4,5,6,8,13,14,14b-octahydro-1H-picene-2-carboxylate (PubChem CID 163966703) has the molecular formula C31H44O4 and a molecular weight of 480.69 g/mol. Its IUPAC name is methyl (2R,4aS,14aS,14bR)-10-hydroxy-11-methoxy-2,4a,6a,6a,9,14a-hexamethyl-3,4,5,6,8,13,14,14b-octahydro-1H-picene-2-carboxylate.

Molecular Properties

Compound Namemethyl (2R,4aS,14aS,14bR)-10-hydroxy-11-methoxy-2,4a,6a,6a,9,14a-hexamethyl-3,4,5,6,8,13,14,14b-octahydro-1H-picene-2-carboxylate
PubChem CID163966703
Molecular FormulaC31H44O4
Molecular Weight480.69 g/mol
Exact Mass480.32
IUPAC Namemethyl (2R,4aS,14aS,14bR)-10-hydroxy-11-methoxy-2,4a,6a,6a,9,14a-hexamethyl-3,4,5,6,8,13,14,14b-octahydro-1H-picene-2-carboxylate
SMILESCOC(=O)[C@]1(C)CC[C@]2(C)CCC3(C)C4=CCc5c(cc(OC)c(O)c5C)C4(C)CC[C@@]3(C)[C@@H]2C1
InChIInChI=1S/C31H44O4/c1-19-20-9-10-23-29(4,21(20)17-22(34-7)25(19)32)14-16-31(6)24-18-28(3,26(33)35-8)12-11-27(24,2)13-15-30(23,31)5/h10,17,24,32H,9,11-16,18H2,1-8H3/t24-,27-,28-,29?,30?,31+/m1/s1
InChIKeySMKTVMGGXSRBQK-PEBQDNHDSA-N
XLogP7.04
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.69
LogP ≤ 57.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl (2R,4aS,14aS,14bR)-10-hydroxy-11-methoxy-2,4a,6a,6a,9,14a-hexamethyl-3,4,5,6,8,13,14,14b-octahydro-1H-picene-2-carboxylate with MolForge

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Related Compounds

(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
(2R,4aS,6aS,6aS,14aS,14bR)-10,11-dihydroxy-2,4a,6a,6a,9,14a-hexamethyl-3,4,5,6,8,13,14,14b-octahydro-1H-picene-2-carboxylic acid
CID 10411574
methyl (2R,4aS,6aS,6aS,14aS,14bR)-14a-ethyl-10,11-dimethoxy-2,4a,6a,6a,9-pentamethyl-3,4,5,6,8,13,14,14b-octahydro-1H-picene-2-carboxylate
CID 146223432
[(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)-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
methyl (2R,4aS,6aR,6aR,6bR,14aS,14bR)-10-hydroxy-11-methoxy-2,4a,6a,6a,9,14a-hexamethyl-7,8-dioxo-3,4,5,6,6b,13,14,14b-octahydro-1H-picene-2-carboxylate
CID 102207978
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
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 (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
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
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

Frequently Asked Questions

What is the IUPAC name of methyl (2R,4aS,14aS,14bR)-10-hydroxy-11-methoxy-2,4a,6a,6a,9,14a-hexamethyl-3,4,5,6,8,13,14,14b-octahydro-1H-picene-2-carboxylate?
The IUPAC name of methyl (2R,4aS,14aS,14bR)-10-hydroxy-11-methoxy-2,4a,6a,6a,9,14a-hexamethyl-3,4,5,6,8,13,14,14b-octahydro-1H-picene-2-carboxylate (CID 163966703) is methyl (2R,4aS,14aS,14bR)-10-hydroxy-11-methoxy-2,4a,6a,6a,9,14a-hexamethyl-3,4,5,6,8,13,14,14b-octahydro-1H-picene-2-carboxylate.
What is the SMILES notation for methyl (2R,4aS,14aS,14bR)-10-hydroxy-11-methoxy-2,4a,6a,6a,9,14a-hexamethyl-3,4,5,6,8,13,14,14b-octahydro-1H-picene-2-carboxylate?
The canonical SMILES for methyl (2R,4aS,14aS,14bR)-10-hydroxy-11-methoxy-2,4a,6a,6a,9,14a-hexamethyl-3,4,5,6,8,13,14,14b-octahydro-1H-picene-2-carboxylate is COC(=O)[C@]1(C)CC[C@]2(C)CCC3(C)C4=CCc5c(cc(OC)c(O)c5C)C4(C)CC[C@@]3(C)[C@@H]2C1.
What is the InChIKey of methyl (2R,4aS,14aS,14bR)-10-hydroxy-11-methoxy-2,4a,6a,6a,9,14a-hexamethyl-3,4,5,6,8,13,14,14b-octahydro-1H-picene-2-carboxylate?
The InChIKey is SMKTVMGGXSRBQK-PEBQDNHDSA-N. The full InChI is InChI=1S/C31H44O4/c1-19-20-9-10-23-29(4,21(20)17-22(34-7)25(19)32)14-16-31(6)24-18-28(3,26(33)35-8)12-11-27(24,2)13-15-30(23,31)5/h10,17,24,32H,9,11-16,18H2,1-8H3/t24-,27-,28-,29?,30?,31+/m1/s1.
What are the key properties of methyl (2R,4aS,14aS,14bR)-10-hydroxy-11-methoxy-2,4a,6a,6a,9,14a-hexamethyl-3,4,5,6,8,13,14,14b-octahydro-1H-picene-2-carboxylate?
methyl (2R,4aS,14aS,14bR)-10-hydroxy-11-methoxy-2,4a,6a,6a,9,14a-hexamethyl-3,4,5,6,8,13,14,14b-octahydro-1H-picene-2-carboxylate has a molecular weight of 480.69 g/mol, XLogP of 7.04, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,4aS,14aS,14bR)-10-hydroxy-11-methoxy-2,4a,6a,6a,9,14a-hexamethyl-3,4,5,6,8,13,14,14b-octahydro-1H-picene-2-carboxylate is sourced from PubChem (CID 163966703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).