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

C38H54O5 — CID 54325805

IUPACmethyl (4aS,6aR,6aS,6bR,10S,12aR,14bR)-10-benzoyloxy-10-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-3,4,5,6,6a,7,8,8a,11,12,13,14b-dodecahydro-1H-picene-4a-carboxylate
SMILESCOC(=O)[C@]12CCC(C)(C)C[C@@H]1C1=CC[C@@H]3[C@@]4(C)CC[C@](O)(OC(=O)c5ccccc5)C(C)(C)C4CC[C@@]3(C)[C@]1(C)CC2
InChIInChI=1S/C38H54O5/c1-32(2)18-21-37(31(40)42-8)22-20-35(6)26(27(37)24-32)14-15-29-34(5)19-23-38(41,43-30(39)25-12-10-9-11-13-25)33(3,4)28(34)16-17-36(29,35)7/h9-14,27-29,41H,15-24H2,1-8H3/t27-,28?,29-,34+,35-,36-,37+,38+/m1/s1
InChIKeySUVFAIGWTSRKPD-GHCZGLDQSA-N
MW590.85 g/mol
LogP8.51
Rot. Bonds3

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

methyl (4aS,6aR,6aS,6bR,10S,12aR,14bR)-10-benzoyloxy-10-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-3,4,5,6,6a,7,8,8a,11,12,13,14b-dodecahydro-1H-picene-4a-carboxylate (PubChem CID 54325805) has the molecular formula C38H54O5 and a molecular weight of 590.85 g/mol. Its IUPAC name is methyl (4aS,6aR,6aS,6bR,10S,12aR,14bR)-10-benzoyloxy-10-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-3,4,5,6,6a,7,8,8a,11,12,13,14b-dodecahydro-1H-picene-4a-carboxylate.

Molecular Properties

Compound Namemethyl (4aS,6aR,6aS,6bR,10S,12aR,14bR)-10-benzoyloxy-10-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-3,4,5,6,6a,7,8,8a,11,12,13,14b-dodecahydro-1H-picene-4a-carboxylate
PubChem CID54325805
Molecular FormulaC38H54O5
Molecular Weight590.85 g/mol
Exact Mass590.40
IUPAC Namemethyl (4aS,6aR,6aS,6bR,10S,12aR,14bR)-10-benzoyloxy-10-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-3,4,5,6,6a,7,8,8a,11,12,13,14b-dodecahydro-1H-picene-4a-carboxylate
SMILESCOC(=O)[C@]12CCC(C)(C)C[C@@H]1C1=CC[C@@H]3[C@@]4(C)CC[C@](O)(OC(=O)c5ccccc5)C(C)(C)C4CC[C@@]3(C)[C@]1(C)CC2
InChIInChI=1S/C38H54O5/c1-32(2)18-21-37(31(40)42-8)22-20-35(6)26(27(37)24-32)14-15-29-34(5)19-23-38(41,43-30(39)25-12-10-9-11-13-25)33(3,4)28(34)16-17-36(29,35)7/h9-14,27-29,41H,15-24H2,1-8H3/t27-,28?,29-,34+,35-,36-,37+,38+/m1/s1
InChIKeySUVFAIGWTSRKPD-GHCZGLDQSA-N
XLogP8.51
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.85
LogP ≤ 58.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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

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Related Compounds

(4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-(2-carboxybenzoyl)oxy-10-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-3,4,5,6,6a,7,8,8a,11,12,13,14b-dodecahydro-1H-picene-4a-carboxylic acid
CID 90909280
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
dimethyl (3S,4S,4aS,6aR,6bS,8aS,12aS,14aR,14bR)-3-hydroxy-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4,8a-dicarboxylate
CID 162975761
methyl (4aS,6aR,6aS,6bR,8aR,12aR,14bS)-10,11-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-carboxylate
CID 22294582
methyl (4aS,6aS,6aR,6bR,8aR,10R,11R,12aR,14bS)-10,11-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-carboxylate
CID 162953517
(4aS,6aS,6bR,10R,11R,12aR)-10-benzoyloxy-11-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-carboxylic acid
CID 171337441
3-hydroxy-2-methoxy-8a-methoxycarbonyl-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4-carboxylic acid
CID 619167
phenacyl (4aS,6aR,6aS,6bR,8aR,9R,10S,12aR,14bS)-10-hydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
CID 162651760
methyl (4aS,6aR,6aS,6bR,8aR,10S,12aR,14bR)-10-acetyloxy-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 11124097
methyl (4aS,6aR,6aS,6bR,10S,12aR,14bR)-10-acetyloxy-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 91266281
methyl (4aS,6aR,6aS,6bR,8aR,10S,11S,12aR,14bS)-11-acetyloxy-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 57397350
methyl (3aS,5aR,5bS,7aS,11aS,13aR,13bR)-5a,5b,10,10,13b-pentamethyl-3-oxo-2,3a,4,5,6,7,8,9,11,11a,13,13a-dodecahydro-1H-cyclopenta[a]chrysene-7a-carboxylate
CID 10598538

Frequently Asked Questions

What is the IUPAC name of methyl (4aS,6aR,6aS,6bR,10S,12aR,14bR)-10-benzoyloxy-10-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-3,4,5,6,6a,7,8,8a,11,12,13,14b-dodecahydro-1H-picene-4a-carboxylate?
The IUPAC name of methyl (4aS,6aR,6aS,6bR,10S,12aR,14bR)-10-benzoyloxy-10-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-3,4,5,6,6a,7,8,8a,11,12,13,14b-dodecahydro-1H-picene-4a-carboxylate (CID 54325805) is methyl (4aS,6aR,6aS,6bR,10S,12aR,14bR)-10-benzoyloxy-10-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-3,4,5,6,6a,7,8,8a,11,12,13,14b-dodecahydro-1H-picene-4a-carboxylate.
What is the SMILES notation for methyl (4aS,6aR,6aS,6bR,10S,12aR,14bR)-10-benzoyloxy-10-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-3,4,5,6,6a,7,8,8a,11,12,13,14b-dodecahydro-1H-picene-4a-carboxylate?
The canonical SMILES for methyl (4aS,6aR,6aS,6bR,10S,12aR,14bR)-10-benzoyloxy-10-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-3,4,5,6,6a,7,8,8a,11,12,13,14b-dodecahydro-1H-picene-4a-carboxylate is COC(=O)[C@]12CCC(C)(C)C[C@@H]1C1=CC[C@@H]3[C@@]4(C)CC[C@](O)(OC(=O)c5ccccc5)C(C)(C)C4CC[C@@]3(C)[C@]1(C)CC2.
What is the InChIKey of methyl (4aS,6aR,6aS,6bR,10S,12aR,14bR)-10-benzoyloxy-10-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-3,4,5,6,6a,7,8,8a,11,12,13,14b-dodecahydro-1H-picene-4a-carboxylate?
The InChIKey is SUVFAIGWTSRKPD-GHCZGLDQSA-N. The full InChI is InChI=1S/C38H54O5/c1-32(2)18-21-37(31(40)42-8)22-20-35(6)26(27(37)24-32)14-15-29-34(5)19-23-38(41,43-30(39)25-12-10-9-11-13-25)33(3,4)28(34)16-17-36(29,35)7/h9-14,27-29,41H,15-24H2,1-8H3/t27-,28?,29-,34+,35-,36-,37+,38+/m1/s1.
What are the key properties of methyl (4aS,6aR,6aS,6bR,10S,12aR,14bR)-10-benzoyloxy-10-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-3,4,5,6,6a,7,8,8a,11,12,13,14b-dodecahydro-1H-picene-4a-carboxylate?
methyl (4aS,6aR,6aS,6bR,10S,12aR,14bR)-10-benzoyloxy-10-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-3,4,5,6,6a,7,8,8a,11,12,13,14b-dodecahydro-1H-picene-4a-carboxylate has a molecular weight of 590.85 g/mol, XLogP of 8.51, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4aS,6aR,6aS,6bR,10S,12aR,14bR)-10-benzoyloxy-10-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-3,4,5,6,6a,7,8,8a,11,12,13,14b-dodecahydro-1H-picene-4a-carboxylate is sourced from PubChem (CID 54325805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).