4-[[(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-(2-benzamidoethyl)-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-4,5,6,7,7a,9,10,11,11b,12,13,13a-dodecahydro-3H-cyclopenta[a]chrysen-9-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid

C44H63NO6 — CID 71616924

IUPAC4-[[(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-(2-benzamidoethyl)-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-4,5,6,7,7a,9,10,11,11b,12,13,13a-dodecahydro-3H-cyclopenta[a]chrysen-9-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid
SMILESCC(C)C1=C2[C@H]3CC[C@@H]4[C@@]5(C)CC[C@H](OC(=O)CC(C)(C)C(=O)O)C(C)(C)[C@@H]5CC[C@@]4(C)[C@]3(C)CC[C@@]2(CCNC(=O)c2ccccc2)CC1=O
InChIInChI=1S/C44H63NO6/c1-27(2)35-30(46)25-44(23-24-45-37(48)28-13-11-10-12-14-28)22-21-42(8)29(36(35)44)15-16-32-41(7)19-18-33(51-34(47)26-39(3,4)38(49)50)40(5,6)31(41)17-20-43(32,42)9/h10-14,27,29,31-33H,15-26H2,1-9H3,(H,45,48)(H,49,50)/t29-,31+,32-,33+,41+,42-,43-,44-/m1/s1
InChIKeyQLWGHSPZRVXPAB-YOSAGSJTSA-N
MW701.99 g/mol
LogP9.20
Rot. Bonds9

About 4-[[(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-(2-benzamidoethyl)-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-4,5,6,7,7a,9,10,11,11b,12,13,13a-dodecahydro-3H-cyclopenta[a]chrysen-9-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid

4-[[(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-(2-benzamidoethyl)-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-4,5,6,7,7a,9,10,11,11b,12,13,13a-dodecahydro-3H-cyclopenta[a]chrysen-9-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid (PubChem CID 71616924) has the molecular formula C44H63NO6 and a molecular weight of 701.99 g/mol. Its IUPAC name is 4-[[(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-(2-benzamidoethyl)-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-4,5,6,7,7a,9,10,11,11b,12,13,13a-dodecahydro-3H-cyclopenta[a]chrysen-9-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[[(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-(2-benzamidoethyl)-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-4,5,6,7,7a,9,10,11,11b,12,13,13a-dodecahydro-3H-cyclopenta[a]chrysen-9-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid
PubChem CID71616924
Molecular FormulaC44H63NO6
Molecular Weight701.99 g/mol
Exact Mass701.47
IUPAC Name4-[[(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-(2-benzamidoethyl)-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-4,5,6,7,7a,9,10,11,11b,12,13,13a-dodecahydro-3H-cyclopenta[a]chrysen-9-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid
SMILESCC(C)C1=C2[C@H]3CC[C@@H]4[C@@]5(C)CC[C@H](OC(=O)CC(C)(C)C(=O)O)C(C)(C)[C@@H]5CC[C@@]4(C)[C@]3(C)CC[C@@]2(CCNC(=O)c2ccccc2)CC1=O
InChIInChI=1S/C44H63NO6/c1-27(2)35-30(46)25-44(23-24-45-37(48)28-13-11-10-12-14-28)22-21-42(8)29(36(35)44)15-16-32-41(7)19-18-33(51-34(47)26-39(3,4)38(49)50)40(5,6)31(41)17-20-43(32,42)9/h10-14,27,29,31-33H,15-26H2,1-9H3,(H,45,48)(H,49,50)/t29-,31+,32-,33+,41+,42-,43-,44-/m1/s1
InChIKeyQLWGHSPZRVXPAB-YOSAGSJTSA-N
XLogP9.20
TPSA109.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500701.99
LogP ≤ 59.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 4-[[(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-(2-benzamidoethyl)-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-4,5,6,7,7a,9,10,11,11b,12,13,13a-dodecahydro-3H-cyclopenta[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-[[(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-(2-benzamidoethyl)-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-4,5,6,7,7a,9,10,11,11b,12,13,13a-dodecahydro-3H-cyclopenta[a]chrysen-9-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid?
The IUPAC name of 4-[[(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-(2-benzamidoethyl)-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-4,5,6,7,7a,9,10,11,11b,12,13,13a-dodecahydro-3H-cyclopenta[a]chrysen-9-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid (CID 71616924) is 4-[[(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-(2-benzamidoethyl)-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-4,5,6,7,7a,9,10,11,11b,12,13,13a-dodecahydro-3H-cyclopenta[a]chrysen-9-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid.
What is the SMILES notation for 4-[[(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-(2-benzamidoethyl)-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-4,5,6,7,7a,9,10,11,11b,12,13,13a-dodecahydro-3H-cyclopenta[a]chrysen-9-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid?
The canonical SMILES for 4-[[(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-(2-benzamidoethyl)-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-4,5,6,7,7a,9,10,11,11b,12,13,13a-dodecahydro-3H-cyclopenta[a]chrysen-9-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid is CC(C)C1=C2[C@H]3CC[C@@H]4[C@@]5(C)CC[C@H](OC(=O)CC(C)(C)C(=O)O)C(C)(C)[C@@H]5CC[C@@]4(C)[C@]3(C)CC[C@@]2(CCNC(=O)c2ccccc2)CC1=O.
What is the InChIKey of 4-[[(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-(2-benzamidoethyl)-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-4,5,6,7,7a,9,10,11,11b,12,13,13a-dodecahydro-3H-cyclopenta[a]chrysen-9-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid?
The InChIKey is QLWGHSPZRVXPAB-YOSAGSJTSA-N. The full InChI is InChI=1S/C44H63NO6/c1-27(2)35-30(46)25-44(23-24-45-37(48)28-13-11-10-12-14-28)22-21-42(8)29(36(35)44)15-16-32-41(7)19-18-33(51-34(47)26-39(3,4)38(49)50)40(5,6)31(41)17-20-43(32,42)9/h10-14,27,29,31-33H,15-26H2,1-9H3,(H,45,48)(H,49,50)/t29-,31+,32-,33+,41+,42-,43-,44-/m1/s1.
What are the key properties of 4-[[(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-(2-benzamidoethyl)-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-4,5,6,7,7a,9,10,11,11b,12,13,13a-dodecahydro-3H-cyclopenta[a]chrysen-9-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid?
4-[[(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-(2-benzamidoethyl)-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-4,5,6,7,7a,9,10,11,11b,12,13,13a-dodecahydro-3H-cyclopenta[a]chrysen-9-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid has a molecular weight of 701.99 g/mol, XLogP of 9.20, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-(2-benzamidoethyl)-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-4,5,6,7,7a,9,10,11,11b,12,13,13a-dodecahydro-3H-cyclopenta[a]chrysen-9-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid is sourced from PubChem (CID 71616924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).