N-tert-butyl-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]propanamide

C34H57NO4 — CID 53468396

IUPACN-tert-butyl-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]propanamide
SMILESCCC(=O)N(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)C(C)(C)C
InChIInChI=1S/C34H57NO4/c1-10-25(37)35(29(3,4)5)18-21-17-20(2)26-27(39-21)28(38)32(9)23-12-11-22-30(6,7)24(36)13-14-33(22)19-34(23,33)16-15-31(26,32)8/h20-24,26-28,36,38H,10-19H2,1-9H3/t20-,21?,22+,23?,24+,26+,27?,28+,31-,32-,33-,34+/m1/s1
InChIKeyRKOFSDPHYQWLCY-NLLHEXMOSA-N
MW543.83 g/mol
LogP6.20
Rot. Bonds3

About N-tert-butyl-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]propanamide

N-tert-butyl-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]propanamide (PubChem CID 53468396) has the molecular formula C34H57NO4 and a molecular weight of 543.83 g/mol. Its IUPAC name is N-tert-butyl-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]propanamide.

Molecular Properties

Compound NameN-tert-butyl-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]propanamide
PubChem CID53468396
Molecular FormulaC34H57NO4
Molecular Weight543.83 g/mol
Exact Mass543.43
IUPAC NameN-tert-butyl-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]propanamide
SMILESCCC(=O)N(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)C(C)(C)C
InChIInChI=1S/C34H57NO4/c1-10-25(37)35(29(3,4)5)18-21-17-20(2)26-27(39-21)28(38)32(9)23-12-11-22-30(6,7)24(36)13-14-33(22)19-34(23,33)16-15-31(26,32)8/h20-24,26-28,36,38H,10-19H2,1-9H3/t20-,21?,22+,23?,24+,26+,27?,28+,31-,32-,33-,34+/m1/s1
InChIKeyRKOFSDPHYQWLCY-NLLHEXMOSA-N
XLogP6.20
TPSA70.00 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.83
LogP ≤ 56.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze N-tert-butyl-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]propanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-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]propanamide?
The IUPAC name of N-tert-butyl-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]propanamide (CID 53468396) is N-tert-butyl-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]propanamide.
What is the SMILES notation for N-tert-butyl-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]propanamide?
The canonical SMILES for N-tert-butyl-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]propanamide is CCC(=O)N(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)C(C)(C)C.
What is the InChIKey of N-tert-butyl-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]propanamide?
The InChIKey is RKOFSDPHYQWLCY-NLLHEXMOSA-N. The full InChI is InChI=1S/C34H57NO4/c1-10-25(37)35(29(3,4)5)18-21-17-20(2)26-27(39-21)28(38)32(9)23-12-11-22-30(6,7)24(36)13-14-33(22)19-34(23,33)16-15-31(26,32)8/h20-24,26-28,36,38H,10-19H2,1-9H3/t20-,21?,22+,23?,24+,26+,27?,28+,31-,32-,33-,34+/m1/s1.
What are the key properties of N-tert-butyl-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]propanamide?
N-tert-butyl-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]propanamide has a molecular weight of 543.83 g/mol, XLogP of 6.20, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-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]propanamide is sourced from PubChem (CID 53468396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).