N-[[(1S,4R,5R,6R,11R,12S,16R,18S,21R)-11,18-dihydroxy-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]methyl]-N-(pyridin-3-ylmethyl)acetamide

C35H52N2O4 — CID 53469390

IUPACN-[[(1S,4R,5R,6R,11R,12S,16R,18S,21R)-11,18-dihydroxy-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]methyl]-N-(pyridin-3-ylmethyl)acetamide
SMILESCC(=O)N(Cc1cccnc1)CC1C[C@@H](C)[C@H]2C(O1)[C@H](O)[C@@]1(C)C3CC[C@H]4C(C)(C)[C@@H](O)CC[C@@]45C[C@@]35CC[C@]21C
InChIInChI=1S/C35H52N2O4/c1-21-16-24(19-37(22(2)38)18-23-8-7-15-36-17-23)41-29-28(21)32(5)13-14-35-20-34(35)12-11-27(39)31(3,4)25(34)9-10-26(35)33(32,6)30(29)40/h7-8,15,17,21,24-30,39-40H,9-14,16,18-20H2,1-6H3/t21-,24?,25+,26?,27+,28+,29?,30+,32-,33-,34-,35+/m1/s1
InChIKeyZAOSXZRAVBRQEK-OUBDPKSESA-N
MW564.81 g/mol
LogP5.60
Rot. Bonds4

About N-[[(1S,4R,5R,6R,11R,12S,16R,18S,21R)-11,18-dihydroxy-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]methyl]-N-(pyridin-3-ylmethyl)acetamide

N-[[(1S,4R,5R,6R,11R,12S,16R,18S,21R)-11,18-dihydroxy-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]methyl]-N-(pyridin-3-ylmethyl)acetamide (PubChem CID 53469390) has the molecular formula C35H52N2O4 and a molecular weight of 564.81 g/mol. Its IUPAC name is N-[[(1S,4R,5R,6R,11R,12S,16R,18S,21R)-11,18-dihydroxy-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]methyl]-N-(pyridin-3-ylmethyl)acetamide.

Molecular Properties

Compound NameN-[[(1S,4R,5R,6R,11R,12S,16R,18S,21R)-11,18-dihydroxy-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]methyl]-N-(pyridin-3-ylmethyl)acetamide
PubChem CID53469390
Molecular FormulaC35H52N2O4
Molecular Weight564.81 g/mol
Exact Mass564.39
IUPAC NameN-[[(1S,4R,5R,6R,11R,12S,16R,18S,21R)-11,18-dihydroxy-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]methyl]-N-(pyridin-3-ylmethyl)acetamide
SMILESCC(=O)N(Cc1cccnc1)CC1C[C@@H](C)[C@H]2C(O1)[C@H](O)[C@@]1(C)C3CC[C@H]4C(C)(C)[C@@H](O)CC[C@@]45C[C@@]35CC[C@]21C
InChIInChI=1S/C35H52N2O4/c1-21-16-24(19-37(22(2)38)18-23-8-7-15-36-17-23)41-29-28(21)32(5)13-14-35-20-34(35)12-11-27(39)31(3,4)25(34)9-10-26(35)33(32,6)30(29)40/h7-8,15,17,21,24-30,39-40H,9-14,16,18-20H2,1-6H3/t21-,24?,25+,26?,27+,28+,29?,30+,32-,33-,34-,35+/m1/s1
InChIKeyZAOSXZRAVBRQEK-OUBDPKSESA-N
XLogP5.60
TPSA82.89 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.81
LogP ≤ 55.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze N-[[(1S,4R,5R,6R,11R,12S,16R,18S,21R)-11,18-dihydroxy-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]methyl]-N-(pyridin-3-ylmethyl)acetamide with MolForge

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Related Compounds

N-[[(4R,5R,6R,11R,12S,16R,18S)-11,18-dihydroxy-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]methyl]-N-[(4-fluorophenyl)methyl]acetamide
CID 152977062
N-[[(1S,4R,5R,6R,11R,12S,16R,18S)-11,18-dihydroxy-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]methyl]-N-(pyridin-2-ylmethyl)acetamide
CID 163875539
N-[(11,18-dihydroxy-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl)methyl]-N-[(2-fluorophenyl)methyl]acetamide
CID 77429049
[(1S,4R,5R,6R,11R,12R,16R,18S,21R)-8-[[acetyl-[(3,5-difluorophenyl)methyl]amino]methyl]-12-amino-11-hydroxy-4,6,17,17-tetramethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-18-yl] pyridine-2-carboxylate
CID 163945897
(5S)-5-[(1S,4R,5R,6R,11R,12S,16R,18S,21R)-11,18-dihydroxy-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]-4,4-dimethyl-1,3-dioxolan-2-one
CID 123827802
(1S,4R,5R,6R,8R,10R,11R,12S,13R,16R,18S,21R)-8-[(1R)-1,2-dihydroxy-2-methylpropyl]-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosane-11,18-diol
CID 58901560
[(1S,4R,5R,6R,8R,10S,11R,12S,13R,16R,18S,21R)-11,18-dimethoxy-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]methanol
CID 58469308
2-[acetyl-[[18-[4-(2-cyclopropylacetyl)morpholin-2-yl]oxy-11-hydroxy-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]methyl]amino]-2-methylpropanoic acid
CID 76795588
acetyl isocyanate;[(1S)-1-[(1S,4R,5R,6R,8R,10S,11R,12S,13R,16R,18S,21R)-18-carbamoyloxy-11-hydroxy-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]-2-hydroxy-2-methylpropyl] acetate;[(1S)-1-[(1S,4R,5R,6R,8R,10S,11R,12S,13R,16R,18S,21R)-11,18-dihydroxy-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]-2-hydroxy-2-methylpropyl] acetate
CID 161161856
1,1,1-trifluoro-N-[[(1S,4R,6R,11R,12S,16R,21R)-11-hydroxy-4,6,12,17,17-pentamethyl-18-[(2S)-4-(2-methylpropanoyl)morpholin-2-yl]oxy-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]methyl]-N-methylmethanesulfonamide
CID 58469716
1,1,1-trifluoro-N-[[(1S,4R,6R,8R,10S,11R,12S,13R,16R,18S,21R)-11-hydroxy-4,6,12,17,17-pentamethyl-18-[(2S)-4-(2-methylpropanoyl)morpholin-2-yl]oxy-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]methyl]-N-methylmethanesulfonamide
CID 89435993
2-[(1S,4R,5R,6R,8R,10S,11R,12S,13R,16R,21R)-18-[4-(2-cyclopropylacetyl)morpholin-2-yl]oxy-11-hydroxy-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]acetic acid
CID 71287459

Frequently Asked Questions

What is the IUPAC name of N-[[(1S,4R,5R,6R,11R,12S,16R,18S,21R)-11,18-dihydroxy-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]methyl]-N-(pyridin-3-ylmethyl)acetamide?
The IUPAC name of N-[[(1S,4R,5R,6R,11R,12S,16R,18S,21R)-11,18-dihydroxy-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]methyl]-N-(pyridin-3-ylmethyl)acetamide (CID 53469390) is N-[[(1S,4R,5R,6R,11R,12S,16R,18S,21R)-11,18-dihydroxy-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]methyl]-N-(pyridin-3-ylmethyl)acetamide.
What is the SMILES notation for N-[[(1S,4R,5R,6R,11R,12S,16R,18S,21R)-11,18-dihydroxy-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]methyl]-N-(pyridin-3-ylmethyl)acetamide?
The canonical SMILES for N-[[(1S,4R,5R,6R,11R,12S,16R,18S,21R)-11,18-dihydroxy-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]methyl]-N-(pyridin-3-ylmethyl)acetamide is CC(=O)N(Cc1cccnc1)CC1C[C@@H](C)[C@H]2C(O1)[C@H](O)[C@@]1(C)C3CC[C@H]4C(C)(C)[C@@H](O)CC[C@@]45C[C@@]35CC[C@]21C.
What is the InChIKey of N-[[(1S,4R,5R,6R,11R,12S,16R,18S,21R)-11,18-dihydroxy-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]methyl]-N-(pyridin-3-ylmethyl)acetamide?
The InChIKey is ZAOSXZRAVBRQEK-OUBDPKSESA-N. The full InChI is InChI=1S/C35H52N2O4/c1-21-16-24(19-37(22(2)38)18-23-8-7-15-36-17-23)41-29-28(21)32(5)13-14-35-20-34(35)12-11-27(39)31(3,4)25(34)9-10-26(35)33(32,6)30(29)40/h7-8,15,17,21,24-30,39-40H,9-14,16,18-20H2,1-6H3/t21-,24?,25+,26?,27+,28+,29?,30+,32-,33-,34-,35+/m1/s1.
What are the key properties of N-[[(1S,4R,5R,6R,11R,12S,16R,18S,21R)-11,18-dihydroxy-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]methyl]-N-(pyridin-3-ylmethyl)acetamide?
N-[[(1S,4R,5R,6R,11R,12S,16R,18S,21R)-11,18-dihydroxy-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]methyl]-N-(pyridin-3-ylmethyl)acetamide has a molecular weight of 564.81 g/mol, XLogP of 5.60, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(1S,4R,5R,6R,11R,12S,16R,18S,21R)-11,18-dihydroxy-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]methyl]-N-(pyridin-3-ylmethyl)acetamide is sourced from PubChem (CID 53469390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).