(1S,3aS,5aR,5bR,7aR,9R,11aR,11bR,13aR,13bR)-9-[(4-fluorophenyl)carbamoyloxy]-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

C37H54FNO4 — CID 164628742

IUPAC(1S,3aS,5aR,5bR,7aR,9R,11aR,11bR,13aR,13bR)-9-[(4-fluorophenyl)carbamoyloxy]-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
SMILESCC(C)[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@@H](OC(=O)Nc6ccc(F)cc6)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12
InChIInChI=1S/C37H54FNO4/c1-22(2)25-14-19-37(31(40)41)21-20-35(6)26(30(25)37)12-13-28-34(5)17-16-29(33(3,4)27(34)15-18-36(28,35)7)43-32(42)39-24-10-8-23(38)9-11-24/h8-11,22,25-30H,12-21H2,1-7H3,(H,39,42)(H,40,41)/t25-,26+,27-,28+,29+,30+,34-,35+,36+,37-/m0/s1
InChIKeyQMQIYNJDSQRULW-MNSTZRQHSA-N
MW595.84 g/mol
LogP9.56
Rot. Bonds4

About (1S,3aS,5aR,5bR,7aR,9R,11aR,11bR,13aR,13bR)-9-[(4-fluorophenyl)carbamoyloxy]-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

(1S,3aS,5aR,5bR,7aR,9R,11aR,11bR,13aR,13bR)-9-[(4-fluorophenyl)carbamoyloxy]-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 (PubChem CID 164628742) has the molecular formula C37H54FNO4 and a molecular weight of 595.84 g/mol. Its IUPAC name is (1S,3aS,5aR,5bR,7aR,9R,11aR,11bR,13aR,13bR)-9-[(4-fluorophenyl)carbamoyloxy]-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.

Molecular Properties

Compound Name(1S,3aS,5aR,5bR,7aR,9R,11aR,11bR,13aR,13bR)-9-[(4-fluorophenyl)carbamoyloxy]-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
PubChem CID164628742
Molecular FormulaC37H54FNO4
Molecular Weight595.84 g/mol
Exact Mass595.40
IUPAC Name(1S,3aS,5aR,5bR,7aR,9R,11aR,11bR,13aR,13bR)-9-[(4-fluorophenyl)carbamoyloxy]-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
SMILESCC(C)[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@@H](OC(=O)Nc6ccc(F)cc6)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12
InChIInChI=1S/C37H54FNO4/c1-22(2)25-14-19-37(31(40)41)21-20-35(6)26(30(25)37)12-13-28-34(5)17-16-29(33(3,4)27(34)15-18-36(28,35)7)43-32(42)39-24-10-8-23(38)9-11-24/h8-11,22,25-30H,12-21H2,1-7H3,(H,39,42)(H,40,41)/t25-,26+,27-,28+,29+,30+,34-,35+,36+,37-/m0/s1
InChIKeyQMQIYNJDSQRULW-MNSTZRQHSA-N
XLogP9.56
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500595.84
LogP ≤ 59.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (1S,3aS,5aR,5bR,7aR,9R,11aR,11bR,13aR,13bR)-9-[(4-fluorophenyl)carbamoyloxy]-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 with MolForge

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Related Compounds

4-[[(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3a-[[4-(dimethylamino)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 44571615
4-[[(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-[2-(4-fluoroanilino)-2-oxoacetyl]-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 53357931
CID 11535162
CID 11535162
CID 23631461
CID 23631461
CID 23631548
CID 23631548
CID 23631637
CID 23631637
CID 23631807
CID 23631807
[(5R,7R,8R,9S,10S,12S,13R,14S,17R)-12-acetyloxy-17-[(2R)-5-anilino-5-oxopentan-2-yl]-6',6',10,13-tetramethylspiro[1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,3'-1,2,4,5-tetraoxane]-7-yl] acetate
CID 44560787
[(2R,3R,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-3-acetyloxy-4,4,6a,6b,11,11,14b-heptamethyl-8a-(phenylcarbamoyl)-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-2-yl] acetate
CID 155562221
(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-9-(naphthalen-1-ylcarbamoyloxy)-1-prop-1-en-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 44479968
(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-9-[(4-phenylphenyl)carbamoyloxy]-1-prop-1-en-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 44479969
Germination-IN-2
CID 142772720

Frequently Asked Questions

What is the IUPAC name of (1S,3aS,5aR,5bR,7aR,9R,11aR,11bR,13aR,13bR)-9-[(4-fluorophenyl)carbamoyloxy]-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?
The IUPAC name of (1S,3aS,5aR,5bR,7aR,9R,11aR,11bR,13aR,13bR)-9-[(4-fluorophenyl)carbamoyloxy]-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 164628742) is (1S,3aS,5aR,5bR,7aR,9R,11aR,11bR,13aR,13bR)-9-[(4-fluorophenyl)carbamoyloxy]-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.
What is the SMILES notation for (1S,3aS,5aR,5bR,7aR,9R,11aR,11bR,13aR,13bR)-9-[(4-fluorophenyl)carbamoyloxy]-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?
The canonical SMILES for (1S,3aS,5aR,5bR,7aR,9R,11aR,11bR,13aR,13bR)-9-[(4-fluorophenyl)carbamoyloxy]-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 is CC(C)[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@@H](OC(=O)Nc6ccc(F)cc6)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12.
What is the InChIKey of (1S,3aS,5aR,5bR,7aR,9R,11aR,11bR,13aR,13bR)-9-[(4-fluorophenyl)carbamoyloxy]-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?
The InChIKey is QMQIYNJDSQRULW-MNSTZRQHSA-N. The full InChI is InChI=1S/C37H54FNO4/c1-22(2)25-14-19-37(31(40)41)21-20-35(6)26(30(25)37)12-13-28-34(5)17-16-29(33(3,4)27(34)15-18-36(28,35)7)43-32(42)39-24-10-8-23(38)9-11-24/h8-11,22,25-30H,12-21H2,1-7H3,(H,39,42)(H,40,41)/t25-,26+,27-,28+,29+,30+,34-,35+,36+,37-/m0/s1.
What are the key properties of (1S,3aS,5aR,5bR,7aR,9R,11aR,11bR,13aR,13bR)-9-[(4-fluorophenyl)carbamoyloxy]-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?
(1S,3aS,5aR,5bR,7aR,9R,11aR,11bR,13aR,13bR)-9-[(4-fluorophenyl)carbamoyloxy]-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 has a molecular weight of 595.84 g/mol, XLogP of 9.56, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3aS,5aR,5bR,7aR,9R,11aR,11bR,13aR,13bR)-9-[(4-fluorophenyl)carbamoyloxy]-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 is sourced from PubChem (CID 164628742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).