4-[[(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3a-[[3-(2-acetamidoethylcarbamoyl)phenyl]methylcarbamoyl]-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]oxy]-2,2-dimethyl-4-oxobutanoic acid

C48H71N3O7 — CID 24994421

IUPAC4-[[(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3a-[[3-(2-acetamidoethylcarbamoyl)phenyl]methylcarbamoyl]-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]oxy]-2,2-dimethyl-4-oxobutanoic acid
SMILESC=C(C)[C@@H]1CC[C@]2(C(=O)NCc3cccc(C(=O)NCCNC(C)=O)c3)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](OC(=O)CC(C)(C)C(=O)O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12
InChIInChI=1S/C48H71N3O7/c1-29(2)33-16-21-48(41(55)51-28-31-12-11-13-32(26-31)40(54)50-25-24-49-30(3)52)23-22-46(9)34(39(33)48)14-15-36-45(8)19-18-37(58-38(53)27-43(4,5)42(56)57)44(6,7)35(45)17-20-47(36,46)10/h11-13,26,33-37,39H,1,14-25,27-28H2,2-10H3,(H,49,52)(H,50,54)(H,51,55)(H,56,57)/t33-,34+,35-,36+,37-,39+,45-,46+,47+,48-/m0/s1
InChIKeyISNQWWDCRLASGY-IYUGQBETSA-N
MW802.11 g/mol
LogP8.24
Rot. Bonds12

About 4-[[(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3a-[[3-(2-acetamidoethylcarbamoyl)phenyl]methylcarbamoyl]-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]oxy]-2,2-dimethyl-4-oxobutanoic acid

4-[[(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3a-[[3-(2-acetamidoethylcarbamoyl)phenyl]methylcarbamoyl]-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]oxy]-2,2-dimethyl-4-oxobutanoic acid (PubChem CID 24994421) has the molecular formula C48H71N3O7 and a molecular weight of 802.11 g/mol. Its IUPAC name is 4-[[(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3a-[[3-(2-acetamidoethylcarbamoyl)phenyl]methylcarbamoyl]-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]oxy]-2,2-dimethyl-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[[(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3a-[[3-(2-acetamidoethylcarbamoyl)phenyl]methylcarbamoyl]-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]oxy]-2,2-dimethyl-4-oxobutanoic acid
PubChem CID24994421
Molecular FormulaC48H71N3O7
Molecular Weight802.11 g/mol
Exact Mass801.53
IUPAC Name4-[[(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3a-[[3-(2-acetamidoethylcarbamoyl)phenyl]methylcarbamoyl]-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]oxy]-2,2-dimethyl-4-oxobutanoic acid
SMILESC=C(C)[C@@H]1CC[C@]2(C(=O)NCc3cccc(C(=O)NCCNC(C)=O)c3)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](OC(=O)CC(C)(C)C(=O)O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12
InChIInChI=1S/C48H71N3O7/c1-29(2)33-16-21-48(41(55)51-28-31-12-11-13-32(26-31)40(54)50-25-24-49-30(3)52)23-22-46(9)34(39(33)48)14-15-36-45(8)19-18-37(58-38(53)27-43(4,5)42(56)57)44(6,7)35(45)17-20-47(36,46)10/h11-13,26,33-37,39H,1,14-25,27-28H2,2-10H3,(H,49,52)(H,50,54)(H,51,55)(H,56,57)/t33-,34+,35-,36+,37-,39+,45-,46+,47+,48-/m0/s1
InChIKeyISNQWWDCRLASGY-IYUGQBETSA-N
XLogP8.24
TPSA150.90 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500802.11
LogP ≤ 58.24
H-Bond Donors ≤ 54
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 4-[[(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3a-[[3-(2-acetamidoethylcarbamoyl)phenyl]methylcarbamoyl]-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]oxy]-2,2-dimethyl-4-oxobutanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[[(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3a-[[3-(2-acetamidoethylcarbamoyl)phenyl]methylcarbamoyl]-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]oxy]-2,2-dimethyl-4-oxobutanoic acid?
The IUPAC name of 4-[[(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3a-[[3-(2-acetamidoethylcarbamoyl)phenyl]methylcarbamoyl]-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]oxy]-2,2-dimethyl-4-oxobutanoic acid (CID 24994421) is 4-[[(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3a-[[3-(2-acetamidoethylcarbamoyl)phenyl]methylcarbamoyl]-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]oxy]-2,2-dimethyl-4-oxobutanoic acid.
What is the SMILES notation for 4-[[(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3a-[[3-(2-acetamidoethylcarbamoyl)phenyl]methylcarbamoyl]-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]oxy]-2,2-dimethyl-4-oxobutanoic acid?
The canonical SMILES for 4-[[(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3a-[[3-(2-acetamidoethylcarbamoyl)phenyl]methylcarbamoyl]-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]oxy]-2,2-dimethyl-4-oxobutanoic acid is C=C(C)[C@@H]1CC[C@]2(C(=O)NCc3cccc(C(=O)NCCNC(C)=O)c3)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](OC(=O)CC(C)(C)C(=O)O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12.
What is the InChIKey of 4-[[(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3a-[[3-(2-acetamidoethylcarbamoyl)phenyl]methylcarbamoyl]-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]oxy]-2,2-dimethyl-4-oxobutanoic acid?
The InChIKey is ISNQWWDCRLASGY-IYUGQBETSA-N. The full InChI is InChI=1S/C48H71N3O7/c1-29(2)33-16-21-48(41(55)51-28-31-12-11-13-32(26-31)40(54)50-25-24-49-30(3)52)23-22-46(9)34(39(33)48)14-15-36-45(8)19-18-37(58-38(53)27-43(4,5)42(56)57)44(6,7)35(45)17-20-47(36,46)10/h11-13,26,33-37,39H,1,14-25,27-28H2,2-10H3,(H,49,52)(H,50,54)(H,51,55)(H,56,57)/t33-,34+,35-,36+,37-,39+,45-,46+,47+,48-/m0/s1.
What are the key properties of 4-[[(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3a-[[3-(2-acetamidoethylcarbamoyl)phenyl]methylcarbamoyl]-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]oxy]-2,2-dimethyl-4-oxobutanoic acid?
4-[[(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3a-[[3-(2-acetamidoethylcarbamoyl)phenyl]methylcarbamoyl]-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]oxy]-2,2-dimethyl-4-oxobutanoic acid has a molecular weight of 802.11 g/mol, XLogP of 8.24, 12 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3a-[[3-(2-acetamidoethylcarbamoyl)phenyl]methylcarbamoyl]-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]oxy]-2,2-dimethyl-4-oxobutanoic acid is sourced from PubChem (CID 24994421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).