N-[(21R)-6-hydroxy-5,5,9,21-tetramethyl-16-oxo-15-propan-2-yl-18-pentacyclo[11.8.0.01,10.04,9.014,18]henicos-14-enyl]-4-methylpyridine-3-carboxamide

C35H50N2O3 — CID 143827139

IUPACN-[(21R)-6-hydroxy-5,5,9,21-tetramethyl-16-oxo-15-propan-2-yl-18-pentacyclo[11.8.0.01,10.04,9.014,18]henicos-14-enyl]-4-methylpyridine-3-carboxamide
SMILESCc1ccncc1C(=O)NC12CC[C@@H](C)C34CCC5C(C)(C)C(O)CCC5(C)C3CCC4C1=C(C(C)C)C(=O)C2
InChIInChI=1S/C35H50N2O3/c1-20(2)29-25(38)18-34(37-31(40)23-19-36-17-13-21(23)3)15-10-22(4)35-16-11-26-32(5,6)28(39)12-14-33(26,7)27(35)9-8-24(35)30(29)34/h13,17,19-20,22,24,26-28,39H,8-12,14-16,18H2,1-7H3,(H,37,40)/t22-,24?,26?,27?,28?,33?,34?,35?/m1/s1
InChIKeyKVDXNZVQUWJFBU-OKMDGCSGSA-N
MW546.80 g/mol
LogP6.82
Rot. Bonds3

About N-[(21R)-6-hydroxy-5,5,9,21-tetramethyl-16-oxo-15-propan-2-yl-18-pentacyclo[11.8.0.01,10.04,9.014,18]henicos-14-enyl]-4-methylpyridine-3-carboxamide

N-[(21R)-6-hydroxy-5,5,9,21-tetramethyl-16-oxo-15-propan-2-yl-18-pentacyclo[11.8.0.01,10.04,9.014,18]henicos-14-enyl]-4-methylpyridine-3-carboxamide (PubChem CID 143827139) has the molecular formula C35H50N2O3 and a molecular weight of 546.80 g/mol. Its IUPAC name is N-[(21R)-6-hydroxy-5,5,9,21-tetramethyl-16-oxo-15-propan-2-yl-18-pentacyclo[11.8.0.01,10.04,9.014,18]henicos-14-enyl]-4-methylpyridine-3-carboxamide.

Molecular Properties

Compound NameN-[(21R)-6-hydroxy-5,5,9,21-tetramethyl-16-oxo-15-propan-2-yl-18-pentacyclo[11.8.0.01,10.04,9.014,18]henicos-14-enyl]-4-methylpyridine-3-carboxamide
PubChem CID143827139
Molecular FormulaC35H50N2O3
Molecular Weight546.80 g/mol
Exact Mass546.38
IUPAC NameN-[(21R)-6-hydroxy-5,5,9,21-tetramethyl-16-oxo-15-propan-2-yl-18-pentacyclo[11.8.0.01,10.04,9.014,18]henicos-14-enyl]-4-methylpyridine-3-carboxamide
SMILESCc1ccncc1C(=O)NC12CC[C@@H](C)C34CCC5C(C)(C)C(O)CCC5(C)C3CCC4C1=C(C(C)C)C(=O)C2
InChIInChI=1S/C35H50N2O3/c1-20(2)29-25(38)18-34(37-31(40)23-19-36-17-13-21(23)3)15-10-22(4)35-16-11-26-32(5,6)28(39)12-14-33(26,7)27(35)9-8-24(35)30(29)34/h13,17,19-20,22,24,26-28,39H,8-12,14-16,18H2,1-7H3,(H,37,40)/t22-,24?,26?,27?,28?,33?,34?,35?/m1/s1
InChIKeyKVDXNZVQUWJFBU-OKMDGCSGSA-N
XLogP6.82
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.80
LogP ≤ 56.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze N-[(21R)-6-hydroxy-5,5,9,21-tetramethyl-16-oxo-15-propan-2-yl-18-pentacyclo[11.8.0.01,10.04,9.014,18]henicos-14-enyl]-4-methylpyridine-3-carboxamide with MolForge

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Related Compounds

N-[(3aR,5aR,5bR,9S,11aR,13aS)-9-hydroxy-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-3a-yl]benzamide
CID 143827132
N-[(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-9-hydroxy-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-3a-yl]benzamide
CID 58206471
N-[(5aR,9S,11aR)-9-hydroxy-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-3a-yl]thiophene-3-carboxamide
CID 70994074
N-[(5aR,5bR,9S,11aR)-9-hydroxy-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-3a-yl]-1-propan-2-ylazetidine-3-carboxamide
CID 70994073
(3aR,5aR,5bR,9S,11aR,13aS)-9-hydroxy-N-isoquinolin-4-yl-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]chrysene-3a-carboxamide
CID 70995155
N-[(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-9-hydroxy-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-3a-yl]-2-(4-methylpiperazin-1-yl)acetamide
CID 58206529
(3aR,5aR,5bR,9S,11aR)-9-hydroxy-5a,5b,8,8,11a-pentamethyl-N-(5-methyl-1,3,4-thiadiazol-2-yl)-2-oxo-1-propan-2-yl-4,5,6,7,7a,9,10,11,11b,12,13,13a-dodecahydro-3H-cyclopenta[a]chrysene-3a-carboxamide
CID 143826895
(5R,18S)-18-hydroxy-1,15,19,19-tetramethyl-N-(2-methylpyrazol-3-yl)-7-oxo-8-propan-2-ylpentacyclo[12.8.0.02,10.05,9.015,20]docos-8-ene-5-carboxamide
CID 143826973
(3aR,5aR,5bR,9S,11aR,13aS)-N-[(2-chlorophenyl)methyl]-9-hydroxy-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]chrysene-3a-carboxamide
CID 70995227
(3aR,5aR,5bR,9S,11aR,13aS)-9-hydroxy-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-N-quinolin-3-yl-4,5,6,7,7a,9,10,11,11b,12,13,13a-dodecahydro-3H-cyclopenta[a]chrysene-3a-carboxamide
CID 143826914
(3aR,5aR,5bR,9S,11aR,13aS)-9-hydroxy-5a,5b,8,8,11a-pentamethyl-N-(1-methyltetrazol-5-yl)-2-oxo-1-propan-2-yl-4,5,6,7,7a,9,10,11,11b,12,13,13a-dodecahydro-3H-cyclopenta[a]chrysene-3a-carboxamide
CID 70995199
[(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-5a,5b,8,8,11a-pentamethyl-3a-[(5-methyl-1,3,4-oxadiazole-2-carbonyl)amino]-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] acetate
CID 58206568

Frequently Asked Questions

What is the IUPAC name of N-[(21R)-6-hydroxy-5,5,9,21-tetramethyl-16-oxo-15-propan-2-yl-18-pentacyclo[11.8.0.01,10.04,9.014,18]henicos-14-enyl]-4-methylpyridine-3-carboxamide?
The IUPAC name of N-[(21R)-6-hydroxy-5,5,9,21-tetramethyl-16-oxo-15-propan-2-yl-18-pentacyclo[11.8.0.01,10.04,9.014,18]henicos-14-enyl]-4-methylpyridine-3-carboxamide (CID 143827139) is N-[(21R)-6-hydroxy-5,5,9,21-tetramethyl-16-oxo-15-propan-2-yl-18-pentacyclo[11.8.0.01,10.04,9.014,18]henicos-14-enyl]-4-methylpyridine-3-carboxamide.
What is the SMILES notation for N-[(21R)-6-hydroxy-5,5,9,21-tetramethyl-16-oxo-15-propan-2-yl-18-pentacyclo[11.8.0.01,10.04,9.014,18]henicos-14-enyl]-4-methylpyridine-3-carboxamide?
The canonical SMILES for N-[(21R)-6-hydroxy-5,5,9,21-tetramethyl-16-oxo-15-propan-2-yl-18-pentacyclo[11.8.0.01,10.04,9.014,18]henicos-14-enyl]-4-methylpyridine-3-carboxamide is Cc1ccncc1C(=O)NC12CC[C@@H](C)C34CCC5C(C)(C)C(O)CCC5(C)C3CCC4C1=C(C(C)C)C(=O)C2.
What is the InChIKey of N-[(21R)-6-hydroxy-5,5,9,21-tetramethyl-16-oxo-15-propan-2-yl-18-pentacyclo[11.8.0.01,10.04,9.014,18]henicos-14-enyl]-4-methylpyridine-3-carboxamide?
The InChIKey is KVDXNZVQUWJFBU-OKMDGCSGSA-N. The full InChI is InChI=1S/C35H50N2O3/c1-20(2)29-25(38)18-34(37-31(40)23-19-36-17-13-21(23)3)15-10-22(4)35-16-11-26-32(5,6)28(39)12-14-33(26,7)27(35)9-8-24(35)30(29)34/h13,17,19-20,22,24,26-28,39H,8-12,14-16,18H2,1-7H3,(H,37,40)/t22-,24?,26?,27?,28?,33?,34?,35?/m1/s1.
What are the key properties of N-[(21R)-6-hydroxy-5,5,9,21-tetramethyl-16-oxo-15-propan-2-yl-18-pentacyclo[11.8.0.01,10.04,9.014,18]henicos-14-enyl]-4-methylpyridine-3-carboxamide?
N-[(21R)-6-hydroxy-5,5,9,21-tetramethyl-16-oxo-15-propan-2-yl-18-pentacyclo[11.8.0.01,10.04,9.014,18]henicos-14-enyl]-4-methylpyridine-3-carboxamide has a molecular weight of 546.80 g/mol, XLogP of 6.82, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(21R)-6-hydroxy-5,5,9,21-tetramethyl-16-oxo-15-propan-2-yl-18-pentacyclo[11.8.0.01,10.04,9.014,18]henicos-14-enyl]-4-methylpyridine-3-carboxamide is sourced from PubChem (CID 143827139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).