[(3S,4aR,5R,6aR,6aR,6bR,8aS,12S,12aR,14aR,14bR)-5-hydroxy-4,4,6a,6b,8a,11,12,14b-octamethyl-2,3,4a,5,6,6a,7,8,9,12,12a,13,14,14a-tetradecahydro-1H-picen-3-yl] hexadecanoate

C46H80O3 — CID 15484406

IUPAC[(3S,4aR,5R,6aR,6aR,6bR,8aS,12S,12aR,14aR,14bR)-5-hydroxy-4,4,6a,6b,8a,11,12,14b-octamethyl-2,3,4a,5,6,6a,7,8,9,12,12a,13,14,14a-tetradecahydro-1H-picen-3-yl] hexadecanoate
SMILESCCCCCCCCCCCCCCCC(=O)O[C@H]1CC[C@]2(C)[C@H]3CC[C@@H]4[C@H]5[C@H](C)C(C)=CC[C@]5(C)CC[C@@]4(C)[C@]3(C)C[C@@H](O)[C@H]2C1(C)C
InChIInChI=1S/C46H80O3/c1-10-11-12-13-14-15-16-17-18-19-20-21-22-23-39(48)49-38-27-29-44(7)37-25-24-35-40-34(3)33(2)26-28-43(40,6)30-31-45(35,8)46(37,9)32-36(47)41(44)42(38,4)5/h26,34-38,40-41,47H,10-25,27-32H2,1-9H3/t34-,35-,36-,37-,38+,40-,41+,43-,44-,45-,46-/m1/s1
InChIKeyQNARVKPLYGLPRH-IEVOINDISA-N
MW681.14 g/mol
LogP13.03
Rot. Bonds15

About [(3S,4aR,5R,6aR,6aR,6bR,8aS,12S,12aR,14aR,14bR)-5-hydroxy-4,4,6a,6b,8a,11,12,14b-octamethyl-2,3,4a,5,6,6a,7,8,9,12,12a,13,14,14a-tetradecahydro-1H-picen-3-yl] hexadecanoate

[(3S,4aR,5R,6aR,6aR,6bR,8aS,12S,12aR,14aR,14bR)-5-hydroxy-4,4,6a,6b,8a,11,12,14b-octamethyl-2,3,4a,5,6,6a,7,8,9,12,12a,13,14,14a-tetradecahydro-1H-picen-3-yl] hexadecanoate (PubChem CID 15484406) has the molecular formula C46H80O3 and a molecular weight of 681.14 g/mol. Its IUPAC name is [(3S,4aR,5R,6aR,6aR,6bR,8aS,12S,12aR,14aR,14bR)-5-hydroxy-4,4,6a,6b,8a,11,12,14b-octamethyl-2,3,4a,5,6,6a,7,8,9,12,12a,13,14,14a-tetradecahydro-1H-picen-3-yl] hexadecanoate.

Molecular Properties

Compound Name[(3S,4aR,5R,6aR,6aR,6bR,8aS,12S,12aR,14aR,14bR)-5-hydroxy-4,4,6a,6b,8a,11,12,14b-octamethyl-2,3,4a,5,6,6a,7,8,9,12,12a,13,14,14a-tetradecahydro-1H-picen-3-yl] hexadecanoate
PubChem CID15484406
Molecular FormulaC46H80O3
Molecular Weight681.14 g/mol
Exact Mass680.61
IUPAC Name[(3S,4aR,5R,6aR,6aR,6bR,8aS,12S,12aR,14aR,14bR)-5-hydroxy-4,4,6a,6b,8a,11,12,14b-octamethyl-2,3,4a,5,6,6a,7,8,9,12,12a,13,14,14a-tetradecahydro-1H-picen-3-yl] hexadecanoate
SMILESCCCCCCCCCCCCCCCC(=O)O[C@H]1CC[C@]2(C)[C@H]3CC[C@@H]4[C@H]5[C@H](C)C(C)=CC[C@]5(C)CC[C@@]4(C)[C@]3(C)C[C@@H](O)[C@H]2C1(C)C
InChIInChI=1S/C46H80O3/c1-10-11-12-13-14-15-16-17-18-19-20-21-22-23-39(48)49-38-27-29-44(7)37-25-24-35-40-34(3)33(2)26-28-43(40,6)30-31-45(35,8)46(37,9)32-36(47)41(44)42(38,4)5/h26,34-38,40-41,47H,10-25,27-32H2,1-9H3/t34-,35-,36-,37-,38+,40-,41+,43-,44-,45-,46-/m1/s1
InChIKeyQNARVKPLYGLPRH-IEVOINDISA-N
XLogP13.03
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500681.14
LogP ≤ 513.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze [(3S,4aR,5R,6aR,6aR,6bR,8aS,12S,12aR,14aR,14bR)-5-hydroxy-4,4,6a,6b,8a,11,12,14b-octamethyl-2,3,4a,5,6,6a,7,8,9,12,12a,13,14,14a-tetradecahydro-1H-picen-3-yl] hexadecanoate 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

(5-hydroxy-4,4,6a,6b,8a,11,12,14b-octamethyl-2,3,4a,5,6,6a,7,8,9,12,12a,13,14,14a-tetradecahydro-1H-picen-3-yl) hexadecanoate
CID 85211577
(4aR,5R,6aR,6aR,6bR,8aS,12S,12aS,14aR,14bR)-5-hydroxy-4,4,6a,6b,8a,11,12,14b-octamethyl-1,2,4a,5,6,6a,7,8,9,12,12a,13,14,14a-tetradecahydropicen-3-one
CID 162967661
(8,9-dihydroxy-4,4,6a,6b,8a,11,12,14b-octamethyl-2,3,4a,5,6,6a,7,8,9,12,12a,13,14,14a-tetradecahydro-1H-picen-3-yl) hexadecanoate
CID 162882407
[(1R,3aR,5aR,5bR,7aR,9S,11aR,11bR,13aR)-3a,5a,5b,8,8,11a-hexamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl] hexadecanoate
CID 50989930
[(1R,3aR,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3a,5a,5b,8,8,11a-hexamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl] tridecanoate
CID 171119037
[(1R,3aR,5aR,5bR,9S,11aR)-1-acetyl-3a,5a,5b,8,8,11a-hexamethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl] 3-oxohexadecanoate
CID 11456675
4-[[(3S,6aR,6bR,8aR,12S,14bR)-8a-(hydroxymethyl)-4,4,6a,6b,11,12,14b-heptamethyl-2,3,4a,5,6,6a,7,8,9,12,12a,13,14,14a-tetradecahydro-1H-picen-3-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid
CID 16750436
9-hexadecanoyloxy-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylic acid
CID 162857261
[(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR)-3a-(hydroxymethyl)-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl] hexadecanoate
CID 171319746
(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-9-octadecanoyloxy-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylic acid
CID 90155807
[(3S,4aS,6aR,6bS,8aR,12aR,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-tetradecahydropicen-3-yl] docosanoate
CID 162933013
[(3S,4aR,6aR,6bS,8aR,12aR,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-tetradecahydropicen-3-yl] tetracosanoate
CID 102058237

Frequently Asked Questions

What is the IUPAC name of [(3S,4aR,5R,6aR,6aR,6bR,8aS,12S,12aR,14aR,14bR)-5-hydroxy-4,4,6a,6b,8a,11,12,14b-octamethyl-2,3,4a,5,6,6a,7,8,9,12,12a,13,14,14a-tetradecahydro-1H-picen-3-yl] hexadecanoate?
The IUPAC name of [(3S,4aR,5R,6aR,6aR,6bR,8aS,12S,12aR,14aR,14bR)-5-hydroxy-4,4,6a,6b,8a,11,12,14b-octamethyl-2,3,4a,5,6,6a,7,8,9,12,12a,13,14,14a-tetradecahydro-1H-picen-3-yl] hexadecanoate (CID 15484406) is [(3S,4aR,5R,6aR,6aR,6bR,8aS,12S,12aR,14aR,14bR)-5-hydroxy-4,4,6a,6b,8a,11,12,14b-octamethyl-2,3,4a,5,6,6a,7,8,9,12,12a,13,14,14a-tetradecahydro-1H-picen-3-yl] hexadecanoate.
What is the SMILES notation for [(3S,4aR,5R,6aR,6aR,6bR,8aS,12S,12aR,14aR,14bR)-5-hydroxy-4,4,6a,6b,8a,11,12,14b-octamethyl-2,3,4a,5,6,6a,7,8,9,12,12a,13,14,14a-tetradecahydro-1H-picen-3-yl] hexadecanoate?
The canonical SMILES for [(3S,4aR,5R,6aR,6aR,6bR,8aS,12S,12aR,14aR,14bR)-5-hydroxy-4,4,6a,6b,8a,11,12,14b-octamethyl-2,3,4a,5,6,6a,7,8,9,12,12a,13,14,14a-tetradecahydro-1H-picen-3-yl] hexadecanoate is CCCCCCCCCCCCCCCC(=O)O[C@H]1CC[C@]2(C)[C@H]3CC[C@@H]4[C@H]5[C@H](C)C(C)=CC[C@]5(C)CC[C@@]4(C)[C@]3(C)C[C@@H](O)[C@H]2C1(C)C.
What is the InChIKey of [(3S,4aR,5R,6aR,6aR,6bR,8aS,12S,12aR,14aR,14bR)-5-hydroxy-4,4,6a,6b,8a,11,12,14b-octamethyl-2,3,4a,5,6,6a,7,8,9,12,12a,13,14,14a-tetradecahydro-1H-picen-3-yl] hexadecanoate?
The InChIKey is QNARVKPLYGLPRH-IEVOINDISA-N. The full InChI is InChI=1S/C46H80O3/c1-10-11-12-13-14-15-16-17-18-19-20-21-22-23-39(48)49-38-27-29-44(7)37-25-24-35-40-34(3)33(2)26-28-43(40,6)30-31-45(35,8)46(37,9)32-36(47)41(44)42(38,4)5/h26,34-38,40-41,47H,10-25,27-32H2,1-9H3/t34-,35-,36-,37-,38+,40-,41+,43-,44-,45-,46-/m1/s1.
What are the key properties of [(3S,4aR,5R,6aR,6aR,6bR,8aS,12S,12aR,14aR,14bR)-5-hydroxy-4,4,6a,6b,8a,11,12,14b-octamethyl-2,3,4a,5,6,6a,7,8,9,12,12a,13,14,14a-tetradecahydro-1H-picen-3-yl] hexadecanoate?
[(3S,4aR,5R,6aR,6aR,6bR,8aS,12S,12aR,14aR,14bR)-5-hydroxy-4,4,6a,6b,8a,11,12,14b-octamethyl-2,3,4a,5,6,6a,7,8,9,12,12a,13,14,14a-tetradecahydro-1H-picen-3-yl] hexadecanoate has a molecular weight of 681.14 g/mol, XLogP of 13.03, 15 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4aR,5R,6aR,6aR,6bR,8aS,12S,12aR,14aR,14bR)-5-hydroxy-4,4,6a,6b,8a,11,12,14b-octamethyl-2,3,4a,5,6,6a,7,8,9,12,12a,13,14,14a-tetradecahydro-1H-picen-3-yl] hexadecanoate is sourced from PubChem (CID 15484406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).