4-[(3aS,5aR,5bR,7aS,9R,11aS,11bR,13aR,13bR)-3a-[3-(dimethylamino)propanoylamino]-5a,5b,8,8,11a-pentamethyl-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]benzoic acid

C41H64N2O3 — CID 138628020

IUPAC4-[(3aS,5aR,5bR,7aS,9R,11aS,11bR,13aR,13bR)-3a-[3-(dimethylamino)propanoylamino]-5a,5b,8,8,11a-pentamethyl-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]benzoic acid
SMILESCC(C)C1CC[C@]2(NC(=O)CCN(C)C)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@@H](c6ccc(C(=O)O)cc6)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12
InChIInChI=1S/C41H64N2O3/c1-26(2)29-16-22-41(42-34(44)19-25-43(8)9)24-23-39(6)31(35(29)41)14-15-33-38(5)20-17-30(27-10-12-28(13-11-27)36(45)46)37(3,4)32(38)18-21-40(33,39)7/h10-13,26,29-33,35H,14-25H2,1-9H3,(H,42,44)(H,45,46)/t29?,30-,31+,32-,33+,35+,38-,39+,40+,41-/m0/s1
InChIKeyOIHFZFFUNUGCJH-ZEHGDKSSSA-N
MW632.97 g/mol
LogP9.03
Rot. Bonds7

About 4-[(3aS,5aR,5bR,7aS,9R,11aS,11bR,13aR,13bR)-3a-[3-(dimethylamino)propanoylamino]-5a,5b,8,8,11a-pentamethyl-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]benzoic acid

4-[(3aS,5aR,5bR,7aS,9R,11aS,11bR,13aR,13bR)-3a-[3-(dimethylamino)propanoylamino]-5a,5b,8,8,11a-pentamethyl-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]benzoic acid (PubChem CID 138628020) has the molecular formula C41H64N2O3 and a molecular weight of 632.97 g/mol. Its IUPAC name is 4-[(3aS,5aR,5bR,7aS,9R,11aS,11bR,13aR,13bR)-3a-[3-(dimethylamino)propanoylamino]-5a,5b,8,8,11a-pentamethyl-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]benzoic acid.

Molecular Properties

Compound Name4-[(3aS,5aR,5bR,7aS,9R,11aS,11bR,13aR,13bR)-3a-[3-(dimethylamino)propanoylamino]-5a,5b,8,8,11a-pentamethyl-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]benzoic acid
PubChem CID138628020
Molecular FormulaC41H64N2O3
Molecular Weight632.97 g/mol
Exact Mass632.49
IUPAC Name4-[(3aS,5aR,5bR,7aS,9R,11aS,11bR,13aR,13bR)-3a-[3-(dimethylamino)propanoylamino]-5a,5b,8,8,11a-pentamethyl-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]benzoic acid
SMILESCC(C)C1CC[C@]2(NC(=O)CCN(C)C)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@@H](c6ccc(C(=O)O)cc6)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12
InChIInChI=1S/C41H64N2O3/c1-26(2)29-16-22-41(42-34(44)19-25-43(8)9)24-23-39(6)31(35(29)41)14-15-33-38(5)20-17-30(27-10-12-28(13-11-27)36(45)46)37(3,4)32(38)18-21-40(33,39)7/h10-13,26,29-33,35H,14-25H2,1-9H3,(H,42,44)(H,45,46)/t29?,30-,31+,32-,33+,35+,38-,39+,40+,41-/m0/s1
InChIKeyOIHFZFFUNUGCJH-ZEHGDKSSSA-N
XLogP9.03
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500632.97
LogP ≤ 59.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 4-[(3aS,5aR,5bR,7aS,9R,11aS,11bR,13aR,13bR)-3a-[3-(dimethylamino)propanoylamino]-5a,5b,8,8,11a-pentamethyl-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]benzoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[(3aS,5aR,5bR,7aS,9R,11aS,11bR,13aR,13bR)-3a-[3-(dimethylamino)propanoylamino]-5a,5b,8,8,11a-pentamethyl-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]benzoic acid?
The IUPAC name of 4-[(3aS,5aR,5bR,7aS,9R,11aS,11bR,13aR,13bR)-3a-[3-(dimethylamino)propanoylamino]-5a,5b,8,8,11a-pentamethyl-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]benzoic acid (CID 138628020) is 4-[(3aS,5aR,5bR,7aS,9R,11aS,11bR,13aR,13bR)-3a-[3-(dimethylamino)propanoylamino]-5a,5b,8,8,11a-pentamethyl-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]benzoic acid.
What is the SMILES notation for 4-[(3aS,5aR,5bR,7aS,9R,11aS,11bR,13aR,13bR)-3a-[3-(dimethylamino)propanoylamino]-5a,5b,8,8,11a-pentamethyl-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]benzoic acid?
The canonical SMILES for 4-[(3aS,5aR,5bR,7aS,9R,11aS,11bR,13aR,13bR)-3a-[3-(dimethylamino)propanoylamino]-5a,5b,8,8,11a-pentamethyl-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]benzoic acid is CC(C)C1CC[C@]2(NC(=O)CCN(C)C)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@@H](c6ccc(C(=O)O)cc6)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12.
What is the InChIKey of 4-[(3aS,5aR,5bR,7aS,9R,11aS,11bR,13aR,13bR)-3a-[3-(dimethylamino)propanoylamino]-5a,5b,8,8,11a-pentamethyl-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]benzoic acid?
The InChIKey is OIHFZFFUNUGCJH-ZEHGDKSSSA-N. The full InChI is InChI=1S/C41H64N2O3/c1-26(2)29-16-22-41(42-34(44)19-25-43(8)9)24-23-39(6)31(35(29)41)14-15-33-38(5)20-17-30(27-10-12-28(13-11-27)36(45)46)37(3,4)32(38)18-21-40(33,39)7/h10-13,26,29-33,35H,14-25H2,1-9H3,(H,42,44)(H,45,46)/t29?,30-,31+,32-,33+,35+,38-,39+,40+,41-/m0/s1.
What are the key properties of 4-[(3aS,5aR,5bR,7aS,9R,11aS,11bR,13aR,13bR)-3a-[3-(dimethylamino)propanoylamino]-5a,5b,8,8,11a-pentamethyl-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]benzoic acid?
4-[(3aS,5aR,5bR,7aS,9R,11aS,11bR,13aR,13bR)-3a-[3-(dimethylamino)propanoylamino]-5a,5b,8,8,11a-pentamethyl-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]benzoic acid has a molecular weight of 632.97 g/mol, XLogP of 9.03, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3aS,5aR,5bR,7aS,9R,11aS,11bR,13aR,13bR)-3a-[3-(dimethylamino)propanoylamino]-5a,5b,8,8,11a-pentamethyl-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]benzoic acid is sourced from PubChem (CID 138628020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).