4-[5a,5b,8,8,11a-pentamethyl-3a-[2-(4-methylsulfonylpiperazin-1-yl)ethylamino]-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

C43H69N3O4S — CID 78046185

IUPAC4-[5a,5b,8,8,11a-pentamethyl-3a-[2-(4-methylsulfonylpiperazin-1-yl)ethylamino]-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)C1CCC2(NCCN3CCN(S(C)(=O)=O)CC3)CCC3(C)C(CCC4C5(C)CCC(c6ccc(C(=O)O)cc6)C(C)(C)C5CCC43C)C12
InChIInChI=1S/C43H69N3O4S/c1-29(2)32-15-20-43(44-23-24-45-25-27-46(28-26-45)51(8,49)50)22-21-41(6)34(37(32)43)13-14-36-40(5)18-16-33(30-9-11-31(12-10-30)38(47)48)39(3,4)35(40)17-19-42(36,41)7/h9-12,29,32-37,44H,13-28H2,1-8H3,(H,47,48)
InChIKeyHSGVYTMNFVCYFB-UHFFFAOYSA-N
MW724.11 g/mol
LogP8.13
Rot. Bonds8

About 4-[5a,5b,8,8,11a-pentamethyl-3a-[2-(4-methylsulfonylpiperazin-1-yl)ethylamino]-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-[5a,5b,8,8,11a-pentamethyl-3a-[2-(4-methylsulfonylpiperazin-1-yl)ethylamino]-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 78046185) has the molecular formula C43H69N3O4S and a molecular weight of 724.11 g/mol. Its IUPAC name is 4-[5a,5b,8,8,11a-pentamethyl-3a-[2-(4-methylsulfonylpiperazin-1-yl)ethylamino]-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-[5a,5b,8,8,11a-pentamethyl-3a-[2-(4-methylsulfonylpiperazin-1-yl)ethylamino]-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 CID78046185
Molecular FormulaC43H69N3O4S
Molecular Weight724.11 g/mol
Exact Mass723.50
IUPAC Name4-[5a,5b,8,8,11a-pentamethyl-3a-[2-(4-methylsulfonylpiperazin-1-yl)ethylamino]-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)C1CCC2(NCCN3CCN(S(C)(=O)=O)CC3)CCC3(C)C(CCC4C5(C)CCC(c6ccc(C(=O)O)cc6)C(C)(C)C5CCC43C)C12
InChIInChI=1S/C43H69N3O4S/c1-29(2)32-15-20-43(44-23-24-45-25-27-46(28-26-45)51(8,49)50)22-21-41(6)34(37(32)43)13-14-36-40(5)18-16-33(30-9-11-31(12-10-30)38(47)48)39(3,4)35(40)17-19-42(36,41)7/h9-12,29,32-37,44H,13-28H2,1-8H3,(H,47,48)
InChIKeyHSGVYTMNFVCYFB-UHFFFAOYSA-N
XLogP8.13
TPSA89.95 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500724.11
LogP ≤ 58.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 4-[5a,5b,8,8,11a-pentamethyl-3a-[2-(4-methylsulfonylpiperazin-1-yl)ethylamino]-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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Related Compounds

4-[3a-[2-(dimethylamino)ethylamino]-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 77467674
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
methyl 4-[(1S,3aS,5aR,5bR,7aS,11aS,11bR,13aR,13bR)-3a-[2-[(1S,4S)-2,2-dihydroxy-2λ4-thia-5-azabicyclo[2.2.1]heptan-5-yl]ethylamino]-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]benzoate
CID 138596641
4-[(1S,3aS,5aR,5bR,7aS,9R,11aS,11bR,13aR,13bR)-3a-[2-(dimethylamino)ethylcarbamoyl]-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 134816405
4-[(1S,3aS,5aS,5bR,7aS,9R,11aS,11bR,13aR,13bR)-5a-amino-3a-[2-(dimethylamino)ethylcarbamoylamino]-5b,8,8,11a-tetramethyl-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 138627984
4-[(1R,3aS,5aR,5bR,7aS,9S,11aS,11bR,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-3a-(methylamino)-1-(1-methylcyclopropyl)-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl]benzoic acid
CID 90325485
cis-(1R,3S)-3-[[(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-3a-[2-(4-methylsulfonylpiperazin-1-yl)ethylamino]-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]-2,2-dimethylcyclobutane-1-carboxylic acid
CID 134815220
4-[(1S,3aS,5aR,5bR,11aS,13aR)-5a,5b,8,8,11a-pentamethyl-3a-[2-[(1S,4S)-4-methyl-5-methylsulfonyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethylamino]-1-propan-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]benzoic acid
CID 131968086
4-[(1S,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-3a-[2-[[(2S,5R)-3-methylsulfonyl-3-azabicyclo[3.1.0]hexan-2-yl]methylamino]ethylamino]-1-propan-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]benzoic acid
CID 90065503
(1S,3aS,5aR,5bR,7aS,9R,11aS,11bR,13aR,13bR)-9-(4-methoxycarbonylphenyl)-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]chrysene-3a-carboxylic acid
CID 138596638
(1S,3aS,5aR,5bR,7aS,11aS,11bR,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-9-(4-methylphenyl)-1-propan-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 121370048
4-[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bS)-3a-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethylamino]-5a,5b,8,8,11a-pentamethyl-1-[1-(methylamino)ethyl]-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]benzoic acid
CID 90313969

Frequently Asked Questions

What is the IUPAC name of 4-[5a,5b,8,8,11a-pentamethyl-3a-[2-(4-methylsulfonylpiperazin-1-yl)ethylamino]-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-[5a,5b,8,8,11a-pentamethyl-3a-[2-(4-methylsulfonylpiperazin-1-yl)ethylamino]-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 78046185) is 4-[5a,5b,8,8,11a-pentamethyl-3a-[2-(4-methylsulfonylpiperazin-1-yl)ethylamino]-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-[5a,5b,8,8,11a-pentamethyl-3a-[2-(4-methylsulfonylpiperazin-1-yl)ethylamino]-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-[5a,5b,8,8,11a-pentamethyl-3a-[2-(4-methylsulfonylpiperazin-1-yl)ethylamino]-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)C1CCC2(NCCN3CCN(S(C)(=O)=O)CC3)CCC3(C)C(CCC4C5(C)CCC(c6ccc(C(=O)O)cc6)C(C)(C)C5CCC43C)C12.
What is the InChIKey of 4-[5a,5b,8,8,11a-pentamethyl-3a-[2-(4-methylsulfonylpiperazin-1-yl)ethylamino]-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 HSGVYTMNFVCYFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H69N3O4S/c1-29(2)32-15-20-43(44-23-24-45-25-27-46(28-26-45)51(8,49)50)22-21-41(6)34(37(32)43)13-14-36-40(5)18-16-33(30-9-11-31(12-10-30)38(47)48)39(3,4)35(40)17-19-42(36,41)7/h9-12,29,32-37,44H,13-28H2,1-8H3,(H,47,48).
What are the key properties of 4-[5a,5b,8,8,11a-pentamethyl-3a-[2-(4-methylsulfonylpiperazin-1-yl)ethylamino]-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-[5a,5b,8,8,11a-pentamethyl-3a-[2-(4-methylsulfonylpiperazin-1-yl)ethylamino]-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 724.11 g/mol, XLogP of 8.13, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5a,5b,8,8,11a-pentamethyl-3a-[2-(4-methylsulfonylpiperazin-1-yl)ethylamino]-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 78046185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).