(1R,5aR)-N-[[5-[[4-(dimethylamino)phenyl]methylcarbamoyl]-2-fluorophenyl]methyl]-9-hydroxy-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]chrysene-3a-carboxamide

C47H66FN3O3 — CID 145495318

IUPAC(1R,5aR)-N-[[5-[[4-(dimethylamino)phenyl]methylcarbamoyl]-2-fluorophenyl]methyl]-9-hydroxy-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]chrysene-3a-carboxamide
SMILESC=C(C)C1CCC2(C(=O)NCc3cc(C(=O)NCc4ccc(N(C)C)cc4)ccc3F)CC[C@]3(C)C(CCC4C5(C)CCC(O)C(C)(C)C5CCC43C)C12
InChIInChI=1S/C47H66FN3O3/c1-29(2)34-18-23-47(42(54)50-28-32-26-31(12-16-36(32)48)41(53)49-27-30-10-13-33(14-11-30)51(8)9)25-24-45(6)35(40(34)47)15-17-38-44(5)21-20-39(52)43(3,4)37(44)19-22-46(38,45)7/h10-14,16,26,34-35,37-40,52H,1,15,17-25,27-28H2,2-9H3,(H,49,53)(H,50,54)/t34?,35?,37?,38?,39?,40?,44?,45-,46?,47?/m1/s1
InChIKeySFBWLDTXANNXFO-AYTLVUCBSA-N
MW740.06 g/mol
LogP9.46
Rot. Bonds8

About (1R,5aR)-N-[[5-[[4-(dimethylamino)phenyl]methylcarbamoyl]-2-fluorophenyl]methyl]-9-hydroxy-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]chrysene-3a-carboxamide

(1R,5aR)-N-[[5-[[4-(dimethylamino)phenyl]methylcarbamoyl]-2-fluorophenyl]methyl]-9-hydroxy-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]chrysene-3a-carboxamide (PubChem CID 145495318) has the molecular formula C47H66FN3O3 and a molecular weight of 740.06 g/mol. Its IUPAC name is (1R,5aR)-N-[[5-[[4-(dimethylamino)phenyl]methylcarbamoyl]-2-fluorophenyl]methyl]-9-hydroxy-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]chrysene-3a-carboxamide.

Molecular Properties

Compound Name(1R,5aR)-N-[[5-[[4-(dimethylamino)phenyl]methylcarbamoyl]-2-fluorophenyl]methyl]-9-hydroxy-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]chrysene-3a-carboxamide
PubChem CID145495318
Molecular FormulaC47H66FN3O3
Molecular Weight740.06 g/mol
Exact Mass739.51
IUPAC Name(1R,5aR)-N-[[5-[[4-(dimethylamino)phenyl]methylcarbamoyl]-2-fluorophenyl]methyl]-9-hydroxy-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]chrysene-3a-carboxamide
SMILESC=C(C)C1CCC2(C(=O)NCc3cc(C(=O)NCc4ccc(N(C)C)cc4)ccc3F)CC[C@]3(C)C(CCC4C5(C)CCC(O)C(C)(C)C5CCC43C)C12
InChIInChI=1S/C47H66FN3O3/c1-29(2)34-18-23-47(42(54)50-28-32-26-31(12-16-36(32)48)41(53)49-27-30-10-13-33(14-11-30)51(8)9)25-24-45(6)35(40(34)47)15-17-38-44(5)21-20-39(52)43(3,4)37(44)19-22-46(38,45)7/h10-14,16,26,34-35,37-40,52H,1,15,17-25,27-28H2,2-9H3,(H,49,53)(H,50,54)/t34?,35?,37?,38?,39?,40?,44?,45-,46?,47?/m1/s1
InChIKeySFBWLDTXANNXFO-AYTLVUCBSA-N
XLogP9.46
TPSA81.67 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500740.06
LogP ≤ 59.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (1R,5aR)-N-[[5-[[4-(dimethylamino)phenyl]methylcarbamoyl]-2-fluorophenyl]methyl]-9-hydroxy-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]chrysene-3a-carboxamide with MolForge

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Related Compounds

4-[8-[[(1R,3aS,5aR,5bR,7aR,9S,11aR,13aR,13bR)-9-hydroxy-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]chrysene-3a-carbonyl]amino]octanoylamino]benzoic acid
CID 44267329
3-[8-[[(1R,3aS,5aR,5bR,7aR,9S,11aR,13aR,13bR)-9-hydroxy-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]chrysene-3a-carbonyl]amino]octanoylamino]benzoic acid
CID 44267344
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
(2S,4aS,6aR,6aS,6bR,8aR,10S,12aS,14bR)-N-[4-[[2-[4-[[diethoxyphosphoryl-(4-fluorophenyl)methyl]amino]phenyl]acetyl]amino]butyl]-10-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxamide
CID 155526282
(2S,4aS,6aR,6aS,6bR,8aR,10S,12aS,14bR)-N-[3-[[2-[4-[[diethoxyphosphoryl-(4-fluorophenyl)methyl]amino]phenyl]acetyl]amino]propyl]-10-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxamide
CID 155537502
N'-(N-3beta-Hydroxylup-20(29)-en-28-oyl)-8-aminooctanoyl)-2-aminobenzoic acid
CID 463496
N'-(N-3beta-Hydroxylup-20(29)-en-28-oyl)-8-aminooctanoyl)-3-aminobenzoic acid
CID 463498
N'-(N-3beta-Hydroxylup-20(29)-en-28-oyl)-8-aminooctanoyl)-4-aminobenzoic acid
CID 463500
2-[8-[[(1R,3aS,5aR,5bR,7aR,9S,11aR,13aR,13bR)-9-hydroxy-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]chrysene-3a-carbonyl]amino]octanoylamino]benzoic acid
CID 44267332
(4R)-4-[(3R,5R,8R,9S,10S,12S,13R,14S,17R)-3,12-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-N-(3-fluorophenyl)pentanamide
CID 166627354
(4R)-4-[(3R,5R,8R,9S,10S,12S,13R,14S,17R)-3,12-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-N-(5-fluoro-2-methylphenyl)pentanamide
CID 166636521
US20230340011, Example 556.
CID 169312689

Frequently Asked Questions

What is the IUPAC name of (1R,5aR)-N-[[5-[[4-(dimethylamino)phenyl]methylcarbamoyl]-2-fluorophenyl]methyl]-9-hydroxy-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]chrysene-3a-carboxamide?
The IUPAC name of (1R,5aR)-N-[[5-[[4-(dimethylamino)phenyl]methylcarbamoyl]-2-fluorophenyl]methyl]-9-hydroxy-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]chrysene-3a-carboxamide (CID 145495318) is (1R,5aR)-N-[[5-[[4-(dimethylamino)phenyl]methylcarbamoyl]-2-fluorophenyl]methyl]-9-hydroxy-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]chrysene-3a-carboxamide.
What is the SMILES notation for (1R,5aR)-N-[[5-[[4-(dimethylamino)phenyl]methylcarbamoyl]-2-fluorophenyl]methyl]-9-hydroxy-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]chrysene-3a-carboxamide?
The canonical SMILES for (1R,5aR)-N-[[5-[[4-(dimethylamino)phenyl]methylcarbamoyl]-2-fluorophenyl]methyl]-9-hydroxy-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]chrysene-3a-carboxamide is C=C(C)C1CCC2(C(=O)NCc3cc(C(=O)NCc4ccc(N(C)C)cc4)ccc3F)CC[C@]3(C)C(CCC4C5(C)CCC(O)C(C)(C)C5CCC43C)C12.
What is the InChIKey of (1R,5aR)-N-[[5-[[4-(dimethylamino)phenyl]methylcarbamoyl]-2-fluorophenyl]methyl]-9-hydroxy-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]chrysene-3a-carboxamide?
The InChIKey is SFBWLDTXANNXFO-AYTLVUCBSA-N. The full InChI is InChI=1S/C47H66FN3O3/c1-29(2)34-18-23-47(42(54)50-28-32-26-31(12-16-36(32)48)41(53)49-27-30-10-13-33(14-11-30)51(8)9)25-24-45(6)35(40(34)47)15-17-38-44(5)21-20-39(52)43(3,4)37(44)19-22-46(38,45)7/h10-14,16,26,34-35,37-40,52H,1,15,17-25,27-28H2,2-9H3,(H,49,53)(H,50,54)/t34?,35?,37?,38?,39?,40?,44?,45-,46?,47?/m1/s1.
What are the key properties of (1R,5aR)-N-[[5-[[4-(dimethylamino)phenyl]methylcarbamoyl]-2-fluorophenyl]methyl]-9-hydroxy-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]chrysene-3a-carboxamide?
(1R,5aR)-N-[[5-[[4-(dimethylamino)phenyl]methylcarbamoyl]-2-fluorophenyl]methyl]-9-hydroxy-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]chrysene-3a-carboxamide has a molecular weight of 740.06 g/mol, XLogP of 9.46, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5aR)-N-[[5-[[4-(dimethylamino)phenyl]methylcarbamoyl]-2-fluorophenyl]methyl]-9-hydroxy-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]chrysene-3a-carboxamide is sourced from PubChem (CID 145495318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).