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

C38H52O6 — CID 124870612

IUPAC2-[[(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
SMILESCC1(C)CC[C@@]23CC[C@]4(C)[C@H](CC[C@@H]5[C@@]6(C)CC[C@H](OC(=O)c7ccccc7C(=O)O)C(C)(C)[C@@H]6CC[C@]54C)[C@H]2[C@H]1OC3=O
InChIInChI=1S/C38H52O6/c1-33(2)18-20-38-21-19-36(6)24(28(38)29(33)44-32(38)42)12-13-26-35(5)16-15-27(34(3,4)25(35)14-17-37(26,36)7)43-31(41)23-11-9-8-10-22(23)30(39)40/h8-11,24-29H,12-21H2,1-7H3,(H,39,40)/t24-,25+,26-,27+,28+,29-,35+,36-,37-,38-/m1/s1
InChIKeyRAPPKYAGWMUEGB-FUEJDIIJSA-N
MW604.83 g/mol
LogP8.33
Rot. Bonds3

About 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

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 (PubChem CID 124870612) has the molecular formula C38H52O6 and a molecular weight of 604.83 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[[(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
PubChem CID124870612
Molecular FormulaC38H52O6
Molecular Weight604.83 g/mol
Exact Mass604.38
IUPAC Name2-[[(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
SMILESCC1(C)CC[C@@]23CC[C@]4(C)[C@H](CC[C@@H]5[C@@]6(C)CC[C@H](OC(=O)c7ccccc7C(=O)O)C(C)(C)[C@@H]6CC[C@]54C)[C@H]2[C@H]1OC3=O
InChIInChI=1S/C38H52O6/c1-33(2)18-20-38-21-19-36(6)24(28(38)29(33)44-32(38)42)12-13-26-35(5)16-15-27(34(3,4)25(35)14-17-37(26,36)7)43-31(41)23-11-9-8-10-22(23)30(39)40/h8-11,24-29H,12-21H2,1-7H3,(H,39,40)/t24-,25+,26-,27+,28+,29-,35+,36-,37-,38-/m1/s1
InChIKeyRAPPKYAGWMUEGB-FUEJDIIJSA-N
XLogP8.33
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.83
LogP ≤ 58.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 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 with MolForge

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Related Compounds

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,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
[(1R,4R,5R,8S,10S,13R,14S,17R,18S,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] acetate
CID 51722329
[(1S,4R,5R,8S,10S,13R,14R,17S,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] acetate
CID 98657101
2-[[(1S,4R,5R,8R,10R,13R,14S,17S,18S,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]benzoate
CID 19181290
(4R,5R,13S)-10-ethenyl-4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[17.3.2.01,18.04,17.05,14.08,13]tetracosan-23-one
CID 59883755
2-[[(1R,3aR,5aS,5bS,7aR,9S,11aS,11bR,13aS,13bS)-9-(2-carboxybenzoyl)oxy-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-3a-yl]methoxycarbonyl]benzoic acid
CID 99652887
2-[[(1S,3aR,5aR,5bR,7aR,9S,11aS,11bS,13bR)-3a-(acetyloxymethyl)-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]oxycarbonyl]benzoic acid
CID 163071642
2-[[(1S,3aR,5aS,5bR,7aS,9S,11aR,11bR)-3a-(acetyloxymethyl)-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]oxycarbonyl]benzoic acid
CID 163071638
2-[[(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3a-(acetyloxymethyl)-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]oxycarbonyl]benzoic acid
CID 124901339
2-[[(1S,3aS,5aS,5bR,7aR,9S,11aR,11bS,13aR,13bS)-9-acetyloxy-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-3a-yl]methoxycarbonyl]benzoic acid
CID 163079900
[(1S,5aR,7aR,13bR)-3a,5a,5b,8,8,11a-hexamethyl-1-propan-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl] benzoate
CID 45044133

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC1(C)CC[C@@]23CC[C@]4(C)[C@H](CC[C@@H]5[C@@]6(C)CC[C@H](OC(=O)c7ccccc7C(=O)O)C(C)(C)[C@@H]6CC[C@]54C)[C@H]2[C@H]1OC3=O.
What is the InChIKey of 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?
The InChIKey is RAPPKYAGWMUEGB-FUEJDIIJSA-N. The full InChI is InChI=1S/C38H52O6/c1-33(2)18-20-38-21-19-36(6)24(28(38)29(33)44-32(38)42)12-13-26-35(5)16-15-27(34(3,4)25(35)14-17-37(26,36)7)43-31(41)23-11-9-8-10-22(23)30(39)40/h8-11,24-29H,12-21H2,1-7H3,(H,39,40)/t24-,25+,26-,27+,28+,29-,35+,36-,37-,38-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 604.83 g/mol, XLogP of 8.33, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 124870612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).