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

C31H50O4 — CID 162919958

IUPACmethyl (4R,4aS,5R,6aR,6aS,6bR,8aS,10S,12aR,14bR)-5,10-dihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-3,4,4a,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4-carboxylate
SMILESCOC(=O)[C@@H]1CC(C)(C)C[C@H]2C3=CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@H]5CC[C@@]4(C)[C@]3(C)C[C@@H](O)[C@H]12
InChIInChI=1S/C31H50O4/c1-27(2)15-18-20-9-10-23-29(5)13-12-24(33)28(3,4)22(29)11-14-30(23,6)31(20,7)17-21(32)25(18)19(16-27)26(34)35-8/h9,18-19,21-25,32-33H,10-17H2,1-8H3/t18-,19+,21+,22+,23+,24-,25-,29-,30+,31+/m0/s1
InChIKeyKXYURJCZMSMZGN-DASLCRECSA-N
MW486.74 g/mol
LogP6.15
Rot. Bonds1

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

methyl (4R,4aS,5R,6aR,6aS,6bR,8aS,10S,12aR,14bR)-5,10-dihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-3,4,4a,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4-carboxylate (PubChem CID 162919958) has the molecular formula C31H50O4 and a molecular weight of 486.74 g/mol. Its IUPAC name is methyl (4R,4aS,5R,6aR,6aS,6bR,8aS,10S,12aR,14bR)-5,10-dihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-3,4,4a,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4-carboxylate.

Molecular Properties

Compound Namemethyl (4R,4aS,5R,6aR,6aS,6bR,8aS,10S,12aR,14bR)-5,10-dihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-3,4,4a,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4-carboxylate
PubChem CID162919958
Molecular FormulaC31H50O4
Molecular Weight486.74 g/mol
Exact Mass486.37
IUPAC Namemethyl (4R,4aS,5R,6aR,6aS,6bR,8aS,10S,12aR,14bR)-5,10-dihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-3,4,4a,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4-carboxylate
SMILESCOC(=O)[C@@H]1CC(C)(C)C[C@H]2C3=CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@H]5CC[C@@]4(C)[C@]3(C)C[C@@H](O)[C@H]12
InChIInChI=1S/C31H50O4/c1-27(2)15-18-20-9-10-23-29(5)13-12-24(33)28(3,4)22(29)11-14-30(23,6)31(20,7)17-21(32)25(18)19(16-27)26(34)35-8/h9,18-19,21-25,32-33H,10-17H2,1-8H3/t18-,19+,21+,22+,23+,24-,25-,29-,30+,31+/m0/s1
InChIKeyKXYURJCZMSMZGN-DASLCRECSA-N
XLogP6.15
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.74
LogP ≤ 56.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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

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Related Compounds

10-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-3,4,4a,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4-carboxylic acid
CID 75310476
(5S,6aR,6aS,6bR,8aR,10R,12aR,14bR)-10-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-3,4,4a,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-5-carboxylic acid
CID 70675371
methyl (4aR,5R,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-hydroxy-5-methoxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
CID 14059564
methyl (4aS,6aS,6bR,10S,12aR)-10-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
CID 71078945
(4aR,6aS,6bR,12aR)-5,10-dihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
CID 146159051
5,10-dihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
CID 3939968
(4aR,5S,6aR,6aS,6bR,10S,12aR,14bR)-5,10-dihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
CID 6453034
(3S,4aS,6aR,6bS,8aR,9R,12aS,14aR,14bR)-4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-3,9-diol
CID 51652145
(3R,4aS,6aR,6bS,8S,8aS,12aS,14aS,14bR)-4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-3,8-diol
CID 162928195
methyl (2S,4aS,6aS,6bR,8aR,10S,12aR,14bR)-10-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-2-carboxylate
CID 162698743
methyl (2S,4aS,6aS,6bR,12aR,14bR)-10-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-2-carboxylate
CID 20975221
methyl (2S,4aR,6bR,10S,12aR,14bS)-4,10-dihydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-2-carboxylate
CID 5319499

Frequently Asked Questions

What is the IUPAC name of methyl (4R,4aS,5R,6aR,6aS,6bR,8aS,10S,12aR,14bR)-5,10-dihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-3,4,4a,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4-carboxylate?
The IUPAC name of methyl (4R,4aS,5R,6aR,6aS,6bR,8aS,10S,12aR,14bR)-5,10-dihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-3,4,4a,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4-carboxylate (CID 162919958) is methyl (4R,4aS,5R,6aR,6aS,6bR,8aS,10S,12aR,14bR)-5,10-dihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-3,4,4a,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4-carboxylate.
What is the SMILES notation for methyl (4R,4aS,5R,6aR,6aS,6bR,8aS,10S,12aR,14bR)-5,10-dihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-3,4,4a,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4-carboxylate?
The canonical SMILES for methyl (4R,4aS,5R,6aR,6aS,6bR,8aS,10S,12aR,14bR)-5,10-dihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-3,4,4a,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4-carboxylate is COC(=O)[C@@H]1CC(C)(C)C[C@H]2C3=CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@H]5CC[C@@]4(C)[C@]3(C)C[C@@H](O)[C@H]12.
What is the InChIKey of methyl (4R,4aS,5R,6aR,6aS,6bR,8aS,10S,12aR,14bR)-5,10-dihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-3,4,4a,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4-carboxylate?
The InChIKey is KXYURJCZMSMZGN-DASLCRECSA-N. The full InChI is InChI=1S/C31H50O4/c1-27(2)15-18-20-9-10-23-29(5)13-12-24(33)28(3,4)22(29)11-14-30(23,6)31(20,7)17-21(32)25(18)19(16-27)26(34)35-8/h9,18-19,21-25,32-33H,10-17H2,1-8H3/t18-,19+,21+,22+,23+,24-,25-,29-,30+,31+/m0/s1.
What are the key properties of methyl (4R,4aS,5R,6aR,6aS,6bR,8aS,10S,12aR,14bR)-5,10-dihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-3,4,4a,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4-carboxylate?
methyl (4R,4aS,5R,6aR,6aS,6bR,8aS,10S,12aR,14bR)-5,10-dihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-3,4,4a,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4-carboxylate has a molecular weight of 486.74 g/mol, XLogP of 6.15, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4R,4aS,5R,6aR,6aS,6bR,8aS,10S,12aR,14bR)-5,10-dihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-3,4,4a,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4-carboxylate is sourced from PubChem (CID 162919958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).