4-[(1R,3aS,5aS,5bR,7aR,11aS,11bR,13aR,13bR)-5a,5b,8,8,11a,13a-hexamethyl-3a-[2-(4-methylsulfonylpiperazin-1-yl)ethylamino]-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,11,11b,12,13,13b-dodecahydro-1H-cyclopenta[a]chrysen-9-yl]benzoic acid

C44H67N3O4S — CID 163778047

IUPAC4-[(1R,3aS,5aS,5bR,7aR,11aS,11bR,13aR,13bR)-5a,5b,8,8,11a,13a-hexamethyl-3a-[2-(4-methylsulfonylpiperazin-1-yl)ethylamino]-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,11,11b,12,13,13b-dodecahydro-1H-cyclopenta[a]chrysen-9-yl]benzoic acid
SMILESC=C(C)[C@@H]1CC[C@]2(NCCN3CCN(S(C)(=O)=O)CC3)CC[C@@]3(C)[C@]4(C)CC[C@H]5C(C)(C)C(c6ccc(C(=O)O)cc6)=CC[C@]5(C)[C@H]4CC[C@]3(C)[C@@H]12
InChIInChI=1S/C44H67N3O4S/c1-30(2)33-14-21-44(45-24-25-46-26-28-47(29-27-46)52(9,50)51)23-22-43(8)41(6)19-16-35-39(3,4)34(31-10-12-32(13-11-31)38(48)49)15-18-40(35,5)36(41)17-20-42(43,7)37(33)44/h10-13,15,33,35-37,45H,1,14,16-29H2,2-9H3,(H,48,49)/t33-,35-,36+,37+,40-,41+,42+,43-,44-/m0/s1
InChIKeyMMEQHJDGRIBBAU-DCKFROBLSA-N
MW734.10 g/mol
LogP8.35
Rot. Bonds8

About 4-[(1R,3aS,5aS,5bR,7aR,11aS,11bR,13aR,13bR)-5a,5b,8,8,11a,13a-hexamethyl-3a-[2-(4-methylsulfonylpiperazin-1-yl)ethylamino]-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,11,11b,12,13,13b-dodecahydro-1H-cyclopenta[a]chrysen-9-yl]benzoic acid

4-[(1R,3aS,5aS,5bR,7aR,11aS,11bR,13aR,13bR)-5a,5b,8,8,11a,13a-hexamethyl-3a-[2-(4-methylsulfonylpiperazin-1-yl)ethylamino]-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,11,11b,12,13,13b-dodecahydro-1H-cyclopenta[a]chrysen-9-yl]benzoic acid (PubChem CID 163778047) has the molecular formula C44H67N3O4S and a molecular weight of 734.10 g/mol. Its IUPAC name is 4-[(1R,3aS,5aS,5bR,7aR,11aS,11bR,13aR,13bR)-5a,5b,8,8,11a,13a-hexamethyl-3a-[2-(4-methylsulfonylpiperazin-1-yl)ethylamino]-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,11,11b,12,13,13b-dodecahydro-1H-cyclopenta[a]chrysen-9-yl]benzoic acid.

Molecular Properties

Compound Name4-[(1R,3aS,5aS,5bR,7aR,11aS,11bR,13aR,13bR)-5a,5b,8,8,11a,13a-hexamethyl-3a-[2-(4-methylsulfonylpiperazin-1-yl)ethylamino]-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,11,11b,12,13,13b-dodecahydro-1H-cyclopenta[a]chrysen-9-yl]benzoic acid
PubChem CID163778047
Molecular FormulaC44H67N3O4S
Molecular Weight734.10 g/mol
Exact Mass733.49
IUPAC Name4-[(1R,3aS,5aS,5bR,7aR,11aS,11bR,13aR,13bR)-5a,5b,8,8,11a,13a-hexamethyl-3a-[2-(4-methylsulfonylpiperazin-1-yl)ethylamino]-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,11,11b,12,13,13b-dodecahydro-1H-cyclopenta[a]chrysen-9-yl]benzoic acid
SMILESC=C(C)[C@@H]1CC[C@]2(NCCN3CCN(S(C)(=O)=O)CC3)CC[C@@]3(C)[C@]4(C)CC[C@H]5C(C)(C)C(c6ccc(C(=O)O)cc6)=CC[C@]5(C)[C@H]4CC[C@]3(C)[C@@H]12
InChIInChI=1S/C44H67N3O4S/c1-30(2)33-14-21-44(45-24-25-46-26-28-47(29-27-46)52(9,50)51)23-22-43(8)41(6)19-16-35-39(3,4)34(31-10-12-32(13-11-31)38(48)49)15-18-40(35,5)36(41)17-20-42(43,7)37(33)44/h10-13,15,33,35-37,45H,1,14,16-29H2,2-9H3,(H,48,49)/t33-,35-,36+,37+,40-,41+,42+,43-,44-/m0/s1
InChIKeyMMEQHJDGRIBBAU-DCKFROBLSA-N
XLogP8.35
TPSA89.95 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500734.10
LogP ≤ 58.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-[(1R,3aS,5aS,5bR,7aR,11aS,11bR,13aR,13bR)-5a,5b,8,8,11a,13a-hexamethyl-3a-[2-(4-methylsulfonylpiperazin-1-yl)ethylamino]-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,11,11b,12,13,13b-dodecahydro-1H-cyclopenta[a]chrysen-9-yl]benzoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[(1R,3aS,5aS,5bR,7aR,11aS,11bR,13aR,13bR)-5a,5b,8,8,11a,13a-hexamethyl-3a-[2-(4-methylsulfonylpiperazin-1-yl)ethylamino]-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,11,11b,12,13,13b-dodecahydro-1H-cyclopenta[a]chrysen-9-yl]benzoic acid?
The IUPAC name of 4-[(1R,3aS,5aS,5bR,7aR,11aS,11bR,13aR,13bR)-5a,5b,8,8,11a,13a-hexamethyl-3a-[2-(4-methylsulfonylpiperazin-1-yl)ethylamino]-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,11,11b,12,13,13b-dodecahydro-1H-cyclopenta[a]chrysen-9-yl]benzoic acid (CID 163778047) is 4-[(1R,3aS,5aS,5bR,7aR,11aS,11bR,13aR,13bR)-5a,5b,8,8,11a,13a-hexamethyl-3a-[2-(4-methylsulfonylpiperazin-1-yl)ethylamino]-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,11,11b,12,13,13b-dodecahydro-1H-cyclopenta[a]chrysen-9-yl]benzoic acid.
What is the SMILES notation for 4-[(1R,3aS,5aS,5bR,7aR,11aS,11bR,13aR,13bR)-5a,5b,8,8,11a,13a-hexamethyl-3a-[2-(4-methylsulfonylpiperazin-1-yl)ethylamino]-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,11,11b,12,13,13b-dodecahydro-1H-cyclopenta[a]chrysen-9-yl]benzoic acid?
The canonical SMILES for 4-[(1R,3aS,5aS,5bR,7aR,11aS,11bR,13aR,13bR)-5a,5b,8,8,11a,13a-hexamethyl-3a-[2-(4-methylsulfonylpiperazin-1-yl)ethylamino]-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,11,11b,12,13,13b-dodecahydro-1H-cyclopenta[a]chrysen-9-yl]benzoic acid is C=C(C)[C@@H]1CC[C@]2(NCCN3CCN(S(C)(=O)=O)CC3)CC[C@@]3(C)[C@]4(C)CC[C@H]5C(C)(C)C(c6ccc(C(=O)O)cc6)=CC[C@]5(C)[C@H]4CC[C@]3(C)[C@@H]12.
What is the InChIKey of 4-[(1R,3aS,5aS,5bR,7aR,11aS,11bR,13aR,13bR)-5a,5b,8,8,11a,13a-hexamethyl-3a-[2-(4-methylsulfonylpiperazin-1-yl)ethylamino]-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,11,11b,12,13,13b-dodecahydro-1H-cyclopenta[a]chrysen-9-yl]benzoic acid?
The InChIKey is MMEQHJDGRIBBAU-DCKFROBLSA-N. The full InChI is InChI=1S/C44H67N3O4S/c1-30(2)33-14-21-44(45-24-25-46-26-28-47(29-27-46)52(9,50)51)23-22-43(8)41(6)19-16-35-39(3,4)34(31-10-12-32(13-11-31)38(48)49)15-18-40(35,5)36(41)17-20-42(43,7)37(33)44/h10-13,15,33,35-37,45H,1,14,16-29H2,2-9H3,(H,48,49)/t33-,35-,36+,37+,40-,41+,42+,43-,44-/m0/s1.
What are the key properties of 4-[(1R,3aS,5aS,5bR,7aR,11aS,11bR,13aR,13bR)-5a,5b,8,8,11a,13a-hexamethyl-3a-[2-(4-methylsulfonylpiperazin-1-yl)ethylamino]-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,11,11b,12,13,13b-dodecahydro-1H-cyclopenta[a]chrysen-9-yl]benzoic acid?
4-[(1R,3aS,5aS,5bR,7aR,11aS,11bR,13aR,13bR)-5a,5b,8,8,11a,13a-hexamethyl-3a-[2-(4-methylsulfonylpiperazin-1-yl)ethylamino]-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,11,11b,12,13,13b-dodecahydro-1H-cyclopenta[a]chrysen-9-yl]benzoic acid has a molecular weight of 734.10 g/mol, XLogP of 8.35, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1R,3aS,5aS,5bR,7aR,11aS,11bR,13aR,13bR)-5a,5b,8,8,11a,13a-hexamethyl-3a-[2-(4-methylsulfonylpiperazin-1-yl)ethylamino]-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,11,11b,12,13,13b-dodecahydro-1H-cyclopenta[a]chrysen-9-yl]benzoic acid is sourced from PubChem (CID 163778047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).