phenyl (3S,4aR,6aS,6bS,8aR,11S,12R,12aS,14aR,14bS)-4,4,6a,6b,8a,11,12,14b-octamethyl-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picene-3-carboxylate

C37H54O2 — CID 162983516

IUPACphenyl (3S,4aR,6aS,6bS,8aR,11S,12R,12aS,14aR,14bS)-4,4,6a,6b,8a,11,12,14b-octamethyl-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picene-3-carboxylate
SMILESC[C@@H]1[C@@H](C)CC[C@]2(C)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](C(=O)Oc6ccccc6)C(C)(C)[C@H]5CC[C@@]43C)[C@@H]12
InChIInChI=1S/C37H54O2/c1-24-16-19-34(5)22-23-36(7)27(31(34)25(24)2)14-15-30-35(6)20-17-28(32(38)39-26-12-10-9-11-13-26)33(3,4)29(35)18-21-37(30,36)8/h9-14,24-25,28-31H,15-23H2,1-8H3/t24-,25+,28+,29+,30+,31+,34+,35-,36+,37-/m0/s1
InChIKeyZCZRNQNHDTYINX-ZAKFAGTBSA-N
MW530.84 g/mol
LogP9.89
Rot. Bonds2

About phenyl (3S,4aR,6aS,6bS,8aR,11S,12R,12aS,14aR,14bS)-4,4,6a,6b,8a,11,12,14b-octamethyl-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picene-3-carboxylate

phenyl (3S,4aR,6aS,6bS,8aR,11S,12R,12aS,14aR,14bS)-4,4,6a,6b,8a,11,12,14b-octamethyl-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picene-3-carboxylate (PubChem CID 162983516) has the molecular formula C37H54O2 and a molecular weight of 530.84 g/mol. Its IUPAC name is phenyl (3S,4aR,6aS,6bS,8aR,11S,12R,12aS,14aR,14bS)-4,4,6a,6b,8a,11,12,14b-octamethyl-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picene-3-carboxylate.

Molecular Properties

Compound Namephenyl (3S,4aR,6aS,6bS,8aR,11S,12R,12aS,14aR,14bS)-4,4,6a,6b,8a,11,12,14b-octamethyl-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picene-3-carboxylate
PubChem CID162983516
Molecular FormulaC37H54O2
Molecular Weight530.84 g/mol
Exact Mass530.41
IUPAC Namephenyl (3S,4aR,6aS,6bS,8aR,11S,12R,12aS,14aR,14bS)-4,4,6a,6b,8a,11,12,14b-octamethyl-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picene-3-carboxylate
SMILESC[C@@H]1[C@@H](C)CC[C@]2(C)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](C(=O)Oc6ccccc6)C(C)(C)[C@H]5CC[C@@]43C)[C@@H]12
InChIInChI=1S/C37H54O2/c1-24-16-19-34(5)22-23-36(7)27(31(34)25(24)2)14-15-30-35(6)20-17-28(32(38)39-26-12-10-9-11-13-26)33(3,4)29(35)18-21-37(30,36)8/h9-14,24-25,28-31H,15-23H2,1-8H3/t24-,25+,28+,29+,30+,31+,34+,35-,36+,37-/m0/s1
InChIKeyZCZRNQNHDTYINX-ZAKFAGTBSA-N
XLogP9.89
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.84
LogP ≤ 59.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze phenyl (3S,4aR,6aS,6bS,8aR,11S,12R,12aS,14aR,14bS)-4,4,6a,6b,8a,11,12,14b-octamethyl-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picene-3-carboxylate with MolForge

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Related Compounds

phenyl 4,4,6a,6b,8a,11,12,14b-octamethyl-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picene-3-carboxylate
CID 162983515
[(3R,4aS,6aR,6bS,8aR,11R,12S,12aR,14aR,14bR)-4,4,6a,6b,8a,11,12,14b-octamethyl-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picen-3-yl] 3-phenylprop-2-enoate
CID 162942749
(6aR,6bS,8aR,14bR)-4,4,6a,6b,8a,11,12,14b-octamethyl-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picen-3-ol
CID 129316884
[(4aR,6aR,6bS,8aR,12aR,14aR,14bR)-4,4,6a,6b,8a,11,12,14b-octamethyl-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picen-3-yl] acetate
CID 154790355
[(3R,4aR,6aR,6bR,8aS,11R,12R,12aR,14aS,14bR)-4,4,6a,6b,8a,11,12,14b-octamethyl-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picen-3-yl] acetate
CID 162999315
(2R,3R,6aR,6bS,8aR,11R,12S,12aR,14aR,14bR)-4,4,6a,6b,8a,11,12,14b-octamethyl-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picene-2,3-diol
CID 91009888
(3R,4R,4aS,6aR,6bS,8aR,11R,12R,12aR,14aR,14bS)-3-acetyloxy-4,6a,6b,8a,11,12,14b-heptamethyl-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picene-4-carboxylic acid
CID 124859337
(3S,4S,4aR,6aS,6bS,8aS,11S,12R,12aR,14aS,14bR)-3-acetyloxy-4,6a,6b,8a,11,12,14b-heptamethyl-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picene-4-carboxylic acid
CID 97046627
(1R,2R,4aR,6aR,6aS,6bR,10S,12aR,14bR)-10-hydroxy-1,4a,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-2-carboxylic acid
CID 91884842
(3S,4R,4aR,6aR,6bS,8aR,11R,12S,12aR,14aR,14bR)-4,6a,6b,8a,11,12,14b-heptamethyl-3-propanoyloxy-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picene-4-carboxylic acid
CID 57398508
[(3S,4aR,6aR,6bS,8aR,11R,12S,12aR,14aR,14bR)-4,4,6a,6b,8a,11,12,14b-octamethyl-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picen-3-yl] hexanoate
CID 101117115
(2R,6aS,6bR,12aR)-10-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-1-carboxylic acid
CID 10321843

Frequently Asked Questions

What is the IUPAC name of phenyl (3S,4aR,6aS,6bS,8aR,11S,12R,12aS,14aR,14bS)-4,4,6a,6b,8a,11,12,14b-octamethyl-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picene-3-carboxylate?
The IUPAC name of phenyl (3S,4aR,6aS,6bS,8aR,11S,12R,12aS,14aR,14bS)-4,4,6a,6b,8a,11,12,14b-octamethyl-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picene-3-carboxylate (CID 162983516) is phenyl (3S,4aR,6aS,6bS,8aR,11S,12R,12aS,14aR,14bS)-4,4,6a,6b,8a,11,12,14b-octamethyl-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picene-3-carboxylate.
What is the SMILES notation for phenyl (3S,4aR,6aS,6bS,8aR,11S,12R,12aS,14aR,14bS)-4,4,6a,6b,8a,11,12,14b-octamethyl-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picene-3-carboxylate?
The canonical SMILES for phenyl (3S,4aR,6aS,6bS,8aR,11S,12R,12aS,14aR,14bS)-4,4,6a,6b,8a,11,12,14b-octamethyl-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picene-3-carboxylate is C[C@@H]1[C@@H](C)CC[C@]2(C)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](C(=O)Oc6ccccc6)C(C)(C)[C@H]5CC[C@@]43C)[C@@H]12.
What is the InChIKey of phenyl (3S,4aR,6aS,6bS,8aR,11S,12R,12aS,14aR,14bS)-4,4,6a,6b,8a,11,12,14b-octamethyl-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picene-3-carboxylate?
The InChIKey is ZCZRNQNHDTYINX-ZAKFAGTBSA-N. The full InChI is InChI=1S/C37H54O2/c1-24-16-19-34(5)22-23-36(7)27(31(34)25(24)2)14-15-30-35(6)20-17-28(32(38)39-26-12-10-9-11-13-26)33(3,4)29(35)18-21-37(30,36)8/h9-14,24-25,28-31H,15-23H2,1-8H3/t24-,25+,28+,29+,30+,31+,34+,35-,36+,37-/m0/s1.
What are the key properties of phenyl (3S,4aR,6aS,6bS,8aR,11S,12R,12aS,14aR,14bS)-4,4,6a,6b,8a,11,12,14b-octamethyl-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picene-3-carboxylate?
phenyl (3S,4aR,6aS,6bS,8aR,11S,12R,12aS,14aR,14bS)-4,4,6a,6b,8a,11,12,14b-octamethyl-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picene-3-carboxylate has a molecular weight of 530.84 g/mol, XLogP of 9.89, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl (3S,4aR,6aS,6bS,8aR,11S,12R,12aS,14aR,14bS)-4,4,6a,6b,8a,11,12,14b-octamethyl-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picene-3-carboxylate is sourced from PubChem (CID 162983516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).