methyl (1R,2R,4aS,6aR,6aS,6bR,8aR,12aR,14bS)-1,11-dihydroxy-1,2,6a,6b,9,9,12a-heptamethyl-10-oxo-3,4,5,6,6a,7,8,8a,13,14b-decahydro-2H-picene-4a-carboxylate

C31H46O5 — CID 70682844

IUPACmethyl (1R,2R,4aS,6aR,6aS,6bR,8aR,12aR,14bS)-1,11-dihydroxy-1,2,6a,6b,9,9,12a-heptamethyl-10-oxo-3,4,5,6,6a,7,8,8a,13,14b-decahydro-2H-picene-4a-carboxylate
SMILESCOC(=O)[C@]12CC[C@@H](C)[C@@](C)(O)[C@H]1C1=CC[C@@H]3[C@@]4(C)C=C(O)C(=O)C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2
InChIInChI=1S/C31H46O5/c1-18-11-14-31(25(34)36-8)16-15-28(5)19(23(31)30(18,7)35)9-10-22-27(4)17-20(32)24(33)26(2,3)21(27)12-13-29(22,28)6/h9,17-18,21-23,32,35H,10-16H2,1-8H3/t18-,21+,22-,23-,27+,28-,29-,30-,31+/m1/s1
InChIKeyOMJSVLAUMJGFGL-YOXBCHOASA-N
MW498.70 g/mol
LogP6.16
Rot. Bonds1

About methyl (1R,2R,4aS,6aR,6aS,6bR,8aR,12aR,14bS)-1,11-dihydroxy-1,2,6a,6b,9,9,12a-heptamethyl-10-oxo-3,4,5,6,6a,7,8,8a,13,14b-decahydro-2H-picene-4a-carboxylate

methyl (1R,2R,4aS,6aR,6aS,6bR,8aR,12aR,14bS)-1,11-dihydroxy-1,2,6a,6b,9,9,12a-heptamethyl-10-oxo-3,4,5,6,6a,7,8,8a,13,14b-decahydro-2H-picene-4a-carboxylate (PubChem CID 70682844) has the molecular formula C31H46O5 and a molecular weight of 498.70 g/mol. Its IUPAC name is methyl (1R,2R,4aS,6aR,6aS,6bR,8aR,12aR,14bS)-1,11-dihydroxy-1,2,6a,6b,9,9,12a-heptamethyl-10-oxo-3,4,5,6,6a,7,8,8a,13,14b-decahydro-2H-picene-4a-carboxylate.

Molecular Properties

Compound Namemethyl (1R,2R,4aS,6aR,6aS,6bR,8aR,12aR,14bS)-1,11-dihydroxy-1,2,6a,6b,9,9,12a-heptamethyl-10-oxo-3,4,5,6,6a,7,8,8a,13,14b-decahydro-2H-picene-4a-carboxylate
PubChem CID70682844
Molecular FormulaC31H46O5
Molecular Weight498.70 g/mol
Exact Mass498.33
IUPAC Namemethyl (1R,2R,4aS,6aR,6aS,6bR,8aR,12aR,14bS)-1,11-dihydroxy-1,2,6a,6b,9,9,12a-heptamethyl-10-oxo-3,4,5,6,6a,7,8,8a,13,14b-decahydro-2H-picene-4a-carboxylate
SMILESCOC(=O)[C@]12CC[C@@H](C)[C@@](C)(O)[C@H]1C1=CC[C@@H]3[C@@]4(C)C=C(O)C(=O)C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2
InChIInChI=1S/C31H46O5/c1-18-11-14-31(25(34)36-8)16-15-28(5)19(23(31)30(18,7)35)9-10-22-27(4)17-20(32)24(33)26(2,3)21(27)12-13-29(22,28)6/h9,17-18,21-23,32,35H,10-16H2,1-8H3/t18-,21+,22-,23-,27+,28-,29-,30-,31+/m1/s1
InChIKeyOMJSVLAUMJGFGL-YOXBCHOASA-N
XLogP6.16
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.70
LogP ≤ 56.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl (1R,2R,4aS,6aR,6aS,6bR,8aR,12aR,14bS)-1,11-dihydroxy-1,2,6a,6b,9,9,12a-heptamethyl-10-oxo-3,4,5,6,6a,7,8,8a,13,14b-decahydro-2H-picene-4a-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl (1R,2R,4aS,6aR,6aS,6bR,8aR,12aR,14bS)-1,11-dihydroxy-1,2,6a,6b,9,9,12a-heptamethyl-10-oxo-3,4,5,6,6a,7,8,8a,13,14b-decahydro-2H-picene-4a-carboxylate?
The IUPAC name of methyl (1R,2R,4aS,6aR,6aS,6bR,8aR,12aR,14bS)-1,11-dihydroxy-1,2,6a,6b,9,9,12a-heptamethyl-10-oxo-3,4,5,6,6a,7,8,8a,13,14b-decahydro-2H-picene-4a-carboxylate (CID 70682844) is methyl (1R,2R,4aS,6aR,6aS,6bR,8aR,12aR,14bS)-1,11-dihydroxy-1,2,6a,6b,9,9,12a-heptamethyl-10-oxo-3,4,5,6,6a,7,8,8a,13,14b-decahydro-2H-picene-4a-carboxylate.
What is the SMILES notation for methyl (1R,2R,4aS,6aR,6aS,6bR,8aR,12aR,14bS)-1,11-dihydroxy-1,2,6a,6b,9,9,12a-heptamethyl-10-oxo-3,4,5,6,6a,7,8,8a,13,14b-decahydro-2H-picene-4a-carboxylate?
The canonical SMILES for methyl (1R,2R,4aS,6aR,6aS,6bR,8aR,12aR,14bS)-1,11-dihydroxy-1,2,6a,6b,9,9,12a-heptamethyl-10-oxo-3,4,5,6,6a,7,8,8a,13,14b-decahydro-2H-picene-4a-carboxylate is COC(=O)[C@]12CC[C@@H](C)[C@@](C)(O)[C@H]1C1=CC[C@@H]3[C@@]4(C)C=C(O)C(=O)C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2.
What is the InChIKey of methyl (1R,2R,4aS,6aR,6aS,6bR,8aR,12aR,14bS)-1,11-dihydroxy-1,2,6a,6b,9,9,12a-heptamethyl-10-oxo-3,4,5,6,6a,7,8,8a,13,14b-decahydro-2H-picene-4a-carboxylate?
The InChIKey is OMJSVLAUMJGFGL-YOXBCHOASA-N. The full InChI is InChI=1S/C31H46O5/c1-18-11-14-31(25(34)36-8)16-15-28(5)19(23(31)30(18,7)35)9-10-22-27(4)17-20(32)24(33)26(2,3)21(27)12-13-29(22,28)6/h9,17-18,21-23,32,35H,10-16H2,1-8H3/t18-,21+,22-,23-,27+,28-,29-,30-,31+/m1/s1.
What are the key properties of methyl (1R,2R,4aS,6aR,6aS,6bR,8aR,12aR,14bS)-1,11-dihydroxy-1,2,6a,6b,9,9,12a-heptamethyl-10-oxo-3,4,5,6,6a,7,8,8a,13,14b-decahydro-2H-picene-4a-carboxylate?
methyl (1R,2R,4aS,6aR,6aS,6bR,8aR,12aR,14bS)-1,11-dihydroxy-1,2,6a,6b,9,9,12a-heptamethyl-10-oxo-3,4,5,6,6a,7,8,8a,13,14b-decahydro-2H-picene-4a-carboxylate has a molecular weight of 498.70 g/mol, XLogP of 6.16, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,2R,4aS,6aR,6aS,6bR,8aR,12aR,14bS)-1,11-dihydroxy-1,2,6a,6b,9,9,12a-heptamethyl-10-oxo-3,4,5,6,6a,7,8,8a,13,14b-decahydro-2H-picene-4a-carboxylate is sourced from PubChem (CID 70682844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).