(1R)-4-[(3aR,5aR,5bR,7aS,11aS,11bR,13aS)-3a-[2-[(4-chlorophenyl)methyl-[2-(dimethylamino)ethyl]amino]ethylcarbamoyl]-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-4,5,6,7,7a,11,11b,12,13,13a-decahydro-3H-cyclopenta[a]chrysen-9-yl]cyclohex-3-ene-1-carboxylic acid

C50H72ClN3O4 — CID 126737442

IUPAC(1R)-4-[(3aR,5aR,5bR,7aS,11aS,11bR,13aS)-3a-[2-[(4-chlorophenyl)methyl-[2-(dimethylamino)ethyl]amino]ethylcarbamoyl]-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-4,5,6,7,7a,11,11b,12,13,13a-decahydro-3H-cyclopenta[a]chrysen-9-yl]cyclohex-3-ene-1-carboxylic acid
SMILESCC(C)C1=C2[C@H]3CC[C@@H]4[C@@]5(C)CC=C(C6=CC[C@H](C(=O)O)CC6)C(C)(C)[C@H]5CC[C@@]4(C)[C@]3(C)CC[C@@]2(C(=O)NCCN(CCN(C)C)Cc2ccc(Cl)cc2)CC1=O
InChIInChI=1S/C50H72ClN3O4/c1-32(2)42-39(55)30-50(45(58)52-26-27-54(29-28-53(8)9)31-33-10-16-36(51)17-11-33)25-24-48(6)38(43(42)50)18-19-41-47(5)22-20-37(34-12-14-35(15-13-34)44(56)57)46(3,4)40(47)21-23-49(41,48)7/h10-12,16-17,20,32,35,38,40-41H,13-15,18-19,21-31H2,1-9H3,(H,52,58)(H,56,57)/t35-,38+,40+,41+,47-,48+,49+,50+/m0/s1
InChIKeyJSCJZXDRGJXYMV-WSTOLGFCSA-N
MW814.60 g/mol
LogP10.15
Rot. Bonds12

About (1R)-4-[(3aR,5aR,5bR,7aS,11aS,11bR,13aS)-3a-[2-[(4-chlorophenyl)methyl-[2-(dimethylamino)ethyl]amino]ethylcarbamoyl]-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-4,5,6,7,7a,11,11b,12,13,13a-decahydro-3H-cyclopenta[a]chrysen-9-yl]cyclohex-3-ene-1-carboxylic acid

(1R)-4-[(3aR,5aR,5bR,7aS,11aS,11bR,13aS)-3a-[2-[(4-chlorophenyl)methyl-[2-(dimethylamino)ethyl]amino]ethylcarbamoyl]-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-4,5,6,7,7a,11,11b,12,13,13a-decahydro-3H-cyclopenta[a]chrysen-9-yl]cyclohex-3-ene-1-carboxylic acid (PubChem CID 126737442) has the molecular formula C50H72ClN3O4 and a molecular weight of 814.60 g/mol. Its IUPAC name is (1R)-4-[(3aR,5aR,5bR,7aS,11aS,11bR,13aS)-3a-[2-[(4-chlorophenyl)methyl-[2-(dimethylamino)ethyl]amino]ethylcarbamoyl]-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-4,5,6,7,7a,11,11b,12,13,13a-decahydro-3H-cyclopenta[a]chrysen-9-yl]cyclohex-3-ene-1-carboxylic acid.

Molecular Properties

Compound Name(1R)-4-[(3aR,5aR,5bR,7aS,11aS,11bR,13aS)-3a-[2-[(4-chlorophenyl)methyl-[2-(dimethylamino)ethyl]amino]ethylcarbamoyl]-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-4,5,6,7,7a,11,11b,12,13,13a-decahydro-3H-cyclopenta[a]chrysen-9-yl]cyclohex-3-ene-1-carboxylic acid
PubChem CID126737442
Molecular FormulaC50H72ClN3O4
Molecular Weight814.60 g/mol
Exact Mass813.52
IUPAC Name(1R)-4-[(3aR,5aR,5bR,7aS,11aS,11bR,13aS)-3a-[2-[(4-chlorophenyl)methyl-[2-(dimethylamino)ethyl]amino]ethylcarbamoyl]-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-4,5,6,7,7a,11,11b,12,13,13a-decahydro-3H-cyclopenta[a]chrysen-9-yl]cyclohex-3-ene-1-carboxylic acid
SMILESCC(C)C1=C2[C@H]3CC[C@@H]4[C@@]5(C)CC=C(C6=CC[C@H](C(=O)O)CC6)C(C)(C)[C@H]5CC[C@@]4(C)[C@]3(C)CC[C@@]2(C(=O)NCCN(CCN(C)C)Cc2ccc(Cl)cc2)CC1=O
InChIInChI=1S/C50H72ClN3O4/c1-32(2)42-39(55)30-50(45(58)52-26-27-54(29-28-53(8)9)31-33-10-16-36(51)17-11-33)25-24-48(6)38(43(42)50)18-19-41-47(5)22-20-37(34-12-14-35(15-13-34)44(56)57)46(3,4)40(47)21-23-49(41,48)7/h10-12,16-17,20,32,35,38,40-41H,13-15,18-19,21-31H2,1-9H3,(H,52,58)(H,56,57)/t35-,38+,40+,41+,47-,48+,49+,50+/m0/s1
InChIKeyJSCJZXDRGJXYMV-WSTOLGFCSA-N
XLogP10.15
TPSA89.95 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500814.60
LogP ≤ 510.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (1R)-4-[(3aR,5aR,5bR,7aS,11aS,11bR,13aS)-3a-[2-[(4-chlorophenyl)methyl-[2-(dimethylamino)ethyl]amino]ethylcarbamoyl]-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-4,5,6,7,7a,11,11b,12,13,13a-decahydro-3H-cyclopenta[a]chrysen-9-yl]cyclohex-3-ene-1-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R)-4-[(3aR,5aR,5bR,7aS,11aS,11bR,13aS)-3a-[2-[(4-chlorophenyl)methyl-[2-(dimethylamino)ethyl]amino]ethylcarbamoyl]-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-4,5,6,7,7a,11,11b,12,13,13a-decahydro-3H-cyclopenta[a]chrysen-9-yl]cyclohex-3-ene-1-carboxylic acid?
The IUPAC name of (1R)-4-[(3aR,5aR,5bR,7aS,11aS,11bR,13aS)-3a-[2-[(4-chlorophenyl)methyl-[2-(dimethylamino)ethyl]amino]ethylcarbamoyl]-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-4,5,6,7,7a,11,11b,12,13,13a-decahydro-3H-cyclopenta[a]chrysen-9-yl]cyclohex-3-ene-1-carboxylic acid (CID 126737442) is (1R)-4-[(3aR,5aR,5bR,7aS,11aS,11bR,13aS)-3a-[2-[(4-chlorophenyl)methyl-[2-(dimethylamino)ethyl]amino]ethylcarbamoyl]-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-4,5,6,7,7a,11,11b,12,13,13a-decahydro-3H-cyclopenta[a]chrysen-9-yl]cyclohex-3-ene-1-carboxylic acid.
What is the SMILES notation for (1R)-4-[(3aR,5aR,5bR,7aS,11aS,11bR,13aS)-3a-[2-[(4-chlorophenyl)methyl-[2-(dimethylamino)ethyl]amino]ethylcarbamoyl]-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-4,5,6,7,7a,11,11b,12,13,13a-decahydro-3H-cyclopenta[a]chrysen-9-yl]cyclohex-3-ene-1-carboxylic acid?
The canonical SMILES for (1R)-4-[(3aR,5aR,5bR,7aS,11aS,11bR,13aS)-3a-[2-[(4-chlorophenyl)methyl-[2-(dimethylamino)ethyl]amino]ethylcarbamoyl]-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-4,5,6,7,7a,11,11b,12,13,13a-decahydro-3H-cyclopenta[a]chrysen-9-yl]cyclohex-3-ene-1-carboxylic acid is CC(C)C1=C2[C@H]3CC[C@@H]4[C@@]5(C)CC=C(C6=CC[C@H](C(=O)O)CC6)C(C)(C)[C@H]5CC[C@@]4(C)[C@]3(C)CC[C@@]2(C(=O)NCCN(CCN(C)C)Cc2ccc(Cl)cc2)CC1=O.
What is the InChIKey of (1R)-4-[(3aR,5aR,5bR,7aS,11aS,11bR,13aS)-3a-[2-[(4-chlorophenyl)methyl-[2-(dimethylamino)ethyl]amino]ethylcarbamoyl]-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-4,5,6,7,7a,11,11b,12,13,13a-decahydro-3H-cyclopenta[a]chrysen-9-yl]cyclohex-3-ene-1-carboxylic acid?
The InChIKey is JSCJZXDRGJXYMV-WSTOLGFCSA-N. The full InChI is InChI=1S/C50H72ClN3O4/c1-32(2)42-39(55)30-50(45(58)52-26-27-54(29-28-53(8)9)31-33-10-16-36(51)17-11-33)25-24-48(6)38(43(42)50)18-19-41-47(5)22-20-37(34-12-14-35(15-13-34)44(56)57)46(3,4)40(47)21-23-49(41,48)7/h10-12,16-17,20,32,35,38,40-41H,13-15,18-19,21-31H2,1-9H3,(H,52,58)(H,56,57)/t35-,38+,40+,41+,47-,48+,49+,50+/m0/s1.
What are the key properties of (1R)-4-[(3aR,5aR,5bR,7aS,11aS,11bR,13aS)-3a-[2-[(4-chlorophenyl)methyl-[2-(dimethylamino)ethyl]amino]ethylcarbamoyl]-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-4,5,6,7,7a,11,11b,12,13,13a-decahydro-3H-cyclopenta[a]chrysen-9-yl]cyclohex-3-ene-1-carboxylic acid?
(1R)-4-[(3aR,5aR,5bR,7aS,11aS,11bR,13aS)-3a-[2-[(4-chlorophenyl)methyl-[2-(dimethylamino)ethyl]amino]ethylcarbamoyl]-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-4,5,6,7,7a,11,11b,12,13,13a-decahydro-3H-cyclopenta[a]chrysen-9-yl]cyclohex-3-ene-1-carboxylic acid has a molecular weight of 814.60 g/mol, XLogP of 10.15, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-4-[(3aR,5aR,5bR,7aS,11aS,11bR,13aS)-3a-[2-[(4-chlorophenyl)methyl-[2-(dimethylamino)ethyl]amino]ethylcarbamoyl]-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-4,5,6,7,7a,11,11b,12,13,13a-decahydro-3H-cyclopenta[a]chrysen-9-yl]cyclohex-3-ene-1-carboxylic acid is sourced from PubChem (CID 126737442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).