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

C37H54O4 — CID 25155600

IUPACbenzyl (1S,2R,4aS,6aR,6aS,6bR,8aR,10S,11S,12aR,14bS)-10,11-dihydroxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylate
SMILESC[C@H]1[C@H](C)CC[C@]2(C(=O)OCc3ccccc3)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C[C@H](O)[C@@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@H]12
InChIInChI=1S/C37H54O4/c1-23-15-18-37(32(40)41-22-25-11-9-8-10-12-25)20-19-35(6)26(30(37)24(23)2)13-14-29-34(5)21-27(38)31(39)33(3,4)28(34)16-17-36(29,35)7/h8-13,23-24,27-31,38-39H,14-22H2,1-7H3/t23-,24+,27+,28+,29-,30+,31-,34+,35-,36-,37+/m1/s1
InChIKeyTUAXFVZNHOKOBU-KVIGGTCTSA-N
MW562.84 g/mol
LogP7.72
Rot. Bonds3

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

benzyl (1S,2R,4aS,6aR,6aS,6bR,8aR,10S,11S,12aR,14bS)-10,11-dihydroxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylate (PubChem CID 25155600) has the molecular formula C37H54O4 and a molecular weight of 562.84 g/mol. Its IUPAC name is benzyl (1S,2R,4aS,6aR,6aS,6bR,8aR,10S,11S,12aR,14bS)-10,11-dihydroxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylate.

Molecular Properties

Compound Namebenzyl (1S,2R,4aS,6aR,6aS,6bR,8aR,10S,11S,12aR,14bS)-10,11-dihydroxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylate
PubChem CID25155600
Molecular FormulaC37H54O4
Molecular Weight562.84 g/mol
Exact Mass562.40
IUPAC Namebenzyl (1S,2R,4aS,6aR,6aS,6bR,8aR,10S,11S,12aR,14bS)-10,11-dihydroxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylate
SMILESC[C@H]1[C@H](C)CC[C@]2(C(=O)OCc3ccccc3)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C[C@H](O)[C@@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@H]12
InChIInChI=1S/C37H54O4/c1-23-15-18-37(32(40)41-22-25-11-9-8-10-12-25)20-19-35(6)26(30(37)24(23)2)13-14-29-34(5)21-27(38)31(39)33(3,4)28(34)16-17-36(29,35)7/h8-13,23-24,27-31,38-39H,14-22H2,1-7H3/t23-,24+,27+,28+,29-,30+,31-,34+,35-,36-,37+/m1/s1
InChIKeyTUAXFVZNHOKOBU-KVIGGTCTSA-N
XLogP7.72
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.84
LogP ≤ 57.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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

Related Compounds

Benzyl oleanolate
CID 11753144
(3beta)-3,27-Bis(((2E)-3-(4-hydroxyphenyl)-1-oxo-2-propen-1-yl)oxy)olean-12-en-28-oic acid
CID 6444290
3-(P-Coumaroyl)Ursolic Acid
CID 24203733
27-p-Coumaroyloxyursolic acid
CID 14758720
(23E)-Coumaroylhederagenin
CID 21599995
Scopadiol
CID 44559645
2-O-E-p-coumaroyl alphitolic acid
CID 70697870
cis-p-Coumaroylcorosolic acid
CID 14335959
23-trans-p-Coumaroyloxytormentic acid
CID 131752904
3-O-p-trans-Coumaroylalphitolic acid
CID 131751948
3-Trans-P-Coumaroyl Maslinic Acid
CID 16664517
3-Cis-P-Coumaroyl Maslinic Acid
CID 16664518

Frequently Asked Questions

What is the IUPAC name of benzyl (1S,2R,4aS,6aR,6aS,6bR,8aR,10S,11S,12aR,14bS)-10,11-dihydroxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylate?
The IUPAC name of benzyl (1S,2R,4aS,6aR,6aS,6bR,8aR,10S,11S,12aR,14bS)-10,11-dihydroxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylate (CID 25155600) is benzyl (1S,2R,4aS,6aR,6aS,6bR,8aR,10S,11S,12aR,14bS)-10,11-dihydroxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylate.
What is the SMILES notation for benzyl (1S,2R,4aS,6aR,6aS,6bR,8aR,10S,11S,12aR,14bS)-10,11-dihydroxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylate?
The canonical SMILES for benzyl (1S,2R,4aS,6aR,6aS,6bR,8aR,10S,11S,12aR,14bS)-10,11-dihydroxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylate is C[C@H]1[C@H](C)CC[C@]2(C(=O)OCc3ccccc3)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C[C@H](O)[C@@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@H]12.
What is the InChIKey of benzyl (1S,2R,4aS,6aR,6aS,6bR,8aR,10S,11S,12aR,14bS)-10,11-dihydroxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylate?
The InChIKey is TUAXFVZNHOKOBU-KVIGGTCTSA-N. The full InChI is InChI=1S/C37H54O4/c1-23-15-18-37(32(40)41-22-25-11-9-8-10-12-25)20-19-35(6)26(30(37)24(23)2)13-14-29-34(5)21-27(38)31(39)33(3,4)28(34)16-17-36(29,35)7/h8-13,23-24,27-31,38-39H,14-22H2,1-7H3/t23-,24+,27+,28+,29-,30+,31-,34+,35-,36-,37+/m1/s1.
What are the key properties of benzyl (1S,2R,4aS,6aR,6aS,6bR,8aR,10S,11S,12aR,14bS)-10,11-dihydroxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylate?
benzyl (1S,2R,4aS,6aR,6aS,6bR,8aR,10S,11S,12aR,14bS)-10,11-dihydroxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylate has a molecular weight of 562.84 g/mol, XLogP of 7.72, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (1S,2R,4aS,6aR,6aS,6bR,8aR,10S,11S,12aR,14bS)-10,11-dihydroxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylate is sourced from PubChem (CID 25155600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).