2-[[(3S,4aR,6aR,6bS,8aS,14aR,14bR)-4,4,6a,6b,11,11,14b-heptamethyl-8a-(3-morpholin-4-ylpropylcarbamoyl)-1,2,3,4a,5,6,7,8,9,10,12,13,14,14a-tetradecahydropicen-3-yl]oxycarbonyl]benzoic acid

C45H66N2O6 — CID 155446651

IUPAC2-[[(3S,4aR,6aR,6bS,8aS,14aR,14bR)-4,4,6a,6b,11,11,14b-heptamethyl-8a-(3-morpholin-4-ylpropylcarbamoyl)-1,2,3,4a,5,6,7,8,9,10,12,13,14,14a-tetradecahydropicen-3-yl]oxycarbonyl]benzoic acid
SMILESCC1(C)CC[C@]2(C(=O)NCCCN3CCOCC3)CC[C@]3(C)C(=C2C1)CC[C@@H]1[C@@]2(C)CC[C@H](OC(=O)c4ccccc4C(=O)O)C(C)(C)[C@@H]2CC[C@]13C
InChIInChI=1S/C45H66N2O6/c1-40(2)19-21-45(39(51)46-23-10-24-47-25-27-52-28-26-47)22-20-43(6)32(33(45)29-40)13-14-35-42(5)17-16-36(41(3,4)34(42)15-18-44(35,43)7)53-38(50)31-12-9-8-11-30(31)37(48)49/h8-9,11-12,34-36H,10,13-29H2,1-7H3,(H,46,51)(H,48,49)/t34-,35+,36-,42-,43+,44+,45-/m0/s1
InChIKeySZKUAGKIABSPMW-FEYSCLMESA-N
MW731.03 g/mol
LogP8.69
Rot. Bonds8

About 2-[[(3S,4aR,6aR,6bS,8aS,14aR,14bR)-4,4,6a,6b,11,11,14b-heptamethyl-8a-(3-morpholin-4-ylpropylcarbamoyl)-1,2,3,4a,5,6,7,8,9,10,12,13,14,14a-tetradecahydropicen-3-yl]oxycarbonyl]benzoic acid

2-[[(3S,4aR,6aR,6bS,8aS,14aR,14bR)-4,4,6a,6b,11,11,14b-heptamethyl-8a-(3-morpholin-4-ylpropylcarbamoyl)-1,2,3,4a,5,6,7,8,9,10,12,13,14,14a-tetradecahydropicen-3-yl]oxycarbonyl]benzoic acid (PubChem CID 155446651) has the molecular formula C45H66N2O6 and a molecular weight of 731.03 g/mol. Its IUPAC name is 2-[[(3S,4aR,6aR,6bS,8aS,14aR,14bR)-4,4,6a,6b,11,11,14b-heptamethyl-8a-(3-morpholin-4-ylpropylcarbamoyl)-1,2,3,4a,5,6,7,8,9,10,12,13,14,14a-tetradecahydropicen-3-yl]oxycarbonyl]benzoic acid.

Molecular Properties

Compound Name2-[[(3S,4aR,6aR,6bS,8aS,14aR,14bR)-4,4,6a,6b,11,11,14b-heptamethyl-8a-(3-morpholin-4-ylpropylcarbamoyl)-1,2,3,4a,5,6,7,8,9,10,12,13,14,14a-tetradecahydropicen-3-yl]oxycarbonyl]benzoic acid
PubChem CID155446651
Molecular FormulaC45H66N2O6
Molecular Weight731.03 g/mol
Exact Mass730.49
IUPAC Name2-[[(3S,4aR,6aR,6bS,8aS,14aR,14bR)-4,4,6a,6b,11,11,14b-heptamethyl-8a-(3-morpholin-4-ylpropylcarbamoyl)-1,2,3,4a,5,6,7,8,9,10,12,13,14,14a-tetradecahydropicen-3-yl]oxycarbonyl]benzoic acid
SMILESCC1(C)CC[C@]2(C(=O)NCCCN3CCOCC3)CC[C@]3(C)C(=C2C1)CC[C@@H]1[C@@]2(C)CC[C@H](OC(=O)c4ccccc4C(=O)O)C(C)(C)[C@@H]2CC[C@]13C
InChIInChI=1S/C45H66N2O6/c1-40(2)19-21-45(39(51)46-23-10-24-47-25-27-52-28-26-47)22-20-43(6)32(33(45)29-40)13-14-35-42(5)17-16-36(41(3,4)34(42)15-18-44(35,43)7)53-38(50)31-12-9-8-11-30(31)37(48)49/h8-9,11-12,34-36H,10,13-29H2,1-7H3,(H,46,51)(H,48,49)/t34-,35+,36-,42-,43+,44+,45-/m0/s1
InChIKeySZKUAGKIABSPMW-FEYSCLMESA-N
XLogP8.69
TPSA105.17 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500731.03
LogP ≤ 58.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-[[(3S,4aR,6aR,6bS,8aS,14aR,14bR)-4,4,6a,6b,11,11,14b-heptamethyl-8a-(3-morpholin-4-ylpropylcarbamoyl)-1,2,3,4a,5,6,7,8,9,10,12,13,14,14a-tetradecahydropicen-3-yl]oxycarbonyl]benzoic acid with MolForge

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Related Compounds

2-[[(3S,6aR,6bS,8aS,12aS,14aR,14bR)-4,4,6a,6b,11,11,14b-heptamethyl-8a-(2-piperidin-1-ylethylcarbamoyl)-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxycarbonyl]benzoic acid
CID 155446527
5-[[(3S,6aR,6bS,8aS,14aR,14bR)-8a-methoxycarbonyl-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,13,14,14a-tetradecahydropicen-3-yl]oxy]-5-oxopentanoic acid
CID 145092639
(4aS,6aR,6aS,6bR,8aR,10S,12aR)-N-[2-(dimethylamino)ethyl]-10-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14-tetradecahydropicene-4a-carboxamide
CID 155446165
3-[[(4aS,6aR,6aS,6bR,8aS,10S,12aS)-2,2,6a,6b,9,9,12a-heptamethyl-10-(oxiran-2-yl)-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14-tetradecahydropicene-4a-carbonyl]amino]propyl-trimethylazanium
CID 155446221
(4aS,6aS,6bR,10S,12aR)-10-(3-carboxypropanoyloxy)-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14-tetradecahydropicene-4a-carboxylic acid
CID 145092643
2-[[(3S,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-8a-[[4-[[(1S)-1-carboxyethyl]amino]-4-oxobutyl]carbamoyl]-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxycarbonyl]benzoic acid
CID 155511439
2-[[(1S,4R,5R,8S,10S,13R,14R,17R,18R,19R)-4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[17.3.2.01,18.04,17.05,14.08,13]tetracosan-10-yl]oxycarbonyl]benzoic acid
CID 124870627
2-[[(4R,5R,10S,13R)-4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[17.3.2.01,18.04,17.05,14.08,13]tetracosan-10-yl]oxycarbonyl]benzoic acid
CID 66575860
2-[[(1S,4R,5R,8R,10S,13R,14R,17R,18R,19R)-4,5,9,9,13,20,20-heptamethyl-23-oxo-24-oxahexacyclo[17.3.2.01,18.04,17.05,14.08,13]tetracosan-10-yl]oxycarbonyl]benzoic acid
CID 124870612
benzyl (4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-2,2,6a,6b,9,9,12a-heptamethyl-10-(3-morpholin-4-ylpropanoyloxy)-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
CID 71580320
2-[[(3S,6aR,8aR,12aR,14bS)-4,4,6a,6b,8a,11,11,14b-octamethyl-14-oxo-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picen-3-yl]oxycarbonyl]benzoic acid
CID 71028634
[(3S,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-8a-[3-(1,1-dioxo-1,4-thiazinan-4-yl)propylcarbamoyl]-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl] acetate
CID 155446294

Frequently Asked Questions

What is the IUPAC name of 2-[[(3S,4aR,6aR,6bS,8aS,14aR,14bR)-4,4,6a,6b,11,11,14b-heptamethyl-8a-(3-morpholin-4-ylpropylcarbamoyl)-1,2,3,4a,5,6,7,8,9,10,12,13,14,14a-tetradecahydropicen-3-yl]oxycarbonyl]benzoic acid?
The IUPAC name of 2-[[(3S,4aR,6aR,6bS,8aS,14aR,14bR)-4,4,6a,6b,11,11,14b-heptamethyl-8a-(3-morpholin-4-ylpropylcarbamoyl)-1,2,3,4a,5,6,7,8,9,10,12,13,14,14a-tetradecahydropicen-3-yl]oxycarbonyl]benzoic acid (CID 155446651) is 2-[[(3S,4aR,6aR,6bS,8aS,14aR,14bR)-4,4,6a,6b,11,11,14b-heptamethyl-8a-(3-morpholin-4-ylpropylcarbamoyl)-1,2,3,4a,5,6,7,8,9,10,12,13,14,14a-tetradecahydropicen-3-yl]oxycarbonyl]benzoic acid.
What is the SMILES notation for 2-[[(3S,4aR,6aR,6bS,8aS,14aR,14bR)-4,4,6a,6b,11,11,14b-heptamethyl-8a-(3-morpholin-4-ylpropylcarbamoyl)-1,2,3,4a,5,6,7,8,9,10,12,13,14,14a-tetradecahydropicen-3-yl]oxycarbonyl]benzoic acid?
The canonical SMILES for 2-[[(3S,4aR,6aR,6bS,8aS,14aR,14bR)-4,4,6a,6b,11,11,14b-heptamethyl-8a-(3-morpholin-4-ylpropylcarbamoyl)-1,2,3,4a,5,6,7,8,9,10,12,13,14,14a-tetradecahydropicen-3-yl]oxycarbonyl]benzoic acid is CC1(C)CC[C@]2(C(=O)NCCCN3CCOCC3)CC[C@]3(C)C(=C2C1)CC[C@@H]1[C@@]2(C)CC[C@H](OC(=O)c4ccccc4C(=O)O)C(C)(C)[C@@H]2CC[C@]13C.
What is the InChIKey of 2-[[(3S,4aR,6aR,6bS,8aS,14aR,14bR)-4,4,6a,6b,11,11,14b-heptamethyl-8a-(3-morpholin-4-ylpropylcarbamoyl)-1,2,3,4a,5,6,7,8,9,10,12,13,14,14a-tetradecahydropicen-3-yl]oxycarbonyl]benzoic acid?
The InChIKey is SZKUAGKIABSPMW-FEYSCLMESA-N. The full InChI is InChI=1S/C45H66N2O6/c1-40(2)19-21-45(39(51)46-23-10-24-47-25-27-52-28-26-47)22-20-43(6)32(33(45)29-40)13-14-35-42(5)17-16-36(41(3,4)34(42)15-18-44(35,43)7)53-38(50)31-12-9-8-11-30(31)37(48)49/h8-9,11-12,34-36H,10,13-29H2,1-7H3,(H,46,51)(H,48,49)/t34-,35+,36-,42-,43+,44+,45-/m0/s1.
What are the key properties of 2-[[(3S,4aR,6aR,6bS,8aS,14aR,14bR)-4,4,6a,6b,11,11,14b-heptamethyl-8a-(3-morpholin-4-ylpropylcarbamoyl)-1,2,3,4a,5,6,7,8,9,10,12,13,14,14a-tetradecahydropicen-3-yl]oxycarbonyl]benzoic acid?
2-[[(3S,4aR,6aR,6bS,8aS,14aR,14bR)-4,4,6a,6b,11,11,14b-heptamethyl-8a-(3-morpholin-4-ylpropylcarbamoyl)-1,2,3,4a,5,6,7,8,9,10,12,13,14,14a-tetradecahydropicen-3-yl]oxycarbonyl]benzoic acid has a molecular weight of 731.03 g/mol, XLogP of 8.69, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(3S,4aR,6aR,6bS,8aS,14aR,14bR)-4,4,6a,6b,11,11,14b-heptamethyl-8a-(3-morpholin-4-ylpropylcarbamoyl)-1,2,3,4a,5,6,7,8,9,10,12,13,14,14a-tetradecahydropicen-3-yl]oxycarbonyl]benzoic acid is sourced from PubChem (CID 155446651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).