(1S,13R,14S,17S)-20-acetamido-13,14,18,18-tetramethyl-7-oxo-2-oxa-6-azapentacyclo[11.8.0.01,17.03,11.04,8]henicosa-3,8,10-triene-9-carboxamide

C26H35N3O4 — CID 56975740

IUPAC(1S,13R,14S,17S)-20-acetamido-13,14,18,18-tetramethyl-7-oxo-2-oxa-6-azapentacyclo[11.8.0.01,17.03,11.04,8]henicosa-3,8,10-triene-9-carboxamide
SMILESCC(=O)NC1CC(C)(C)[C@@H]2CC[C@H](C)[C@@]3(C)Cc4cc(C(N)=O)c5c(c4O[C@@]23C1)CNC5=O
InChIInChI=1S/C26H35N3O4/c1-13-6-7-19-24(3,4)10-16(29-14(2)30)11-26(19)25(13,5)9-15-8-17(22(27)31)20-18(21(15)33-26)12-28-23(20)32/h8,13,16,19H,6-7,9-12H2,1-5H3,(H2,27,31)(H,28,32)(H,29,30)/t13-,16?,19-,25+,26-/m0/s1
InChIKeyMLAXADGBRRDPGV-AVXPNNPRSA-N
MW453.58 g/mol
LogP3.08
Rot. Bonds2

About (1S,13R,14S,17S)-20-acetamido-13,14,18,18-tetramethyl-7-oxo-2-oxa-6-azapentacyclo[11.8.0.01,17.03,11.04,8]henicosa-3,8,10-triene-9-carboxamide

(1S,13R,14S,17S)-20-acetamido-13,14,18,18-tetramethyl-7-oxo-2-oxa-6-azapentacyclo[11.8.0.01,17.03,11.04,8]henicosa-3,8,10-triene-9-carboxamide (PubChem CID 56975740) has the molecular formula C26H35N3O4 and a molecular weight of 453.58 g/mol. Its IUPAC name is (1S,13R,14S,17S)-20-acetamido-13,14,18,18-tetramethyl-7-oxo-2-oxa-6-azapentacyclo[11.8.0.01,17.03,11.04,8]henicosa-3,8,10-triene-9-carboxamide.

Molecular Properties

Compound Name(1S,13R,14S,17S)-20-acetamido-13,14,18,18-tetramethyl-7-oxo-2-oxa-6-azapentacyclo[11.8.0.01,17.03,11.04,8]henicosa-3,8,10-triene-9-carboxamide
PubChem CID56975740
Molecular FormulaC26H35N3O4
Molecular Weight453.58 g/mol
Exact Mass453.26
IUPAC Name(1S,13R,14S,17S)-20-acetamido-13,14,18,18-tetramethyl-7-oxo-2-oxa-6-azapentacyclo[11.8.0.01,17.03,11.04,8]henicosa-3,8,10-triene-9-carboxamide
SMILESCC(=O)NC1CC(C)(C)[C@@H]2CC[C@H](C)[C@@]3(C)Cc4cc(C(N)=O)c5c(c4O[C@@]23C1)CNC5=O
InChIInChI=1S/C26H35N3O4/c1-13-6-7-19-24(3,4)10-16(29-14(2)30)11-26(19)25(13,5)9-15-8-17(22(27)31)20-18(21(15)33-26)12-28-23(20)32/h8,13,16,19H,6-7,9-12H2,1-5H3,(H2,27,31)(H,28,32)(H,29,30)/t13-,16?,19-,25+,26-/m0/s1
InChIKeyMLAXADGBRRDPGV-AVXPNNPRSA-N
XLogP3.08
TPSA110.52 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.58
LogP ≤ 53.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze (1S,13R,14S,17S)-20-acetamido-13,14,18,18-tetramethyl-7-oxo-2-oxa-6-azapentacyclo[11.8.0.01,17.03,11.04,8]henicosa-3,8,10-triene-9-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,13R,14S,17S)-20-acetamido-13,14,18,18-tetramethyl-7-oxo-2-oxa-6-azapentacyclo[11.8.0.01,17.03,11.04,8]henicosa-3,8,10-triene-9-carboxamide?
The IUPAC name of (1S,13R,14S,17S)-20-acetamido-13,14,18,18-tetramethyl-7-oxo-2-oxa-6-azapentacyclo[11.8.0.01,17.03,11.04,8]henicosa-3,8,10-triene-9-carboxamide (CID 56975740) is (1S,13R,14S,17S)-20-acetamido-13,14,18,18-tetramethyl-7-oxo-2-oxa-6-azapentacyclo[11.8.0.01,17.03,11.04,8]henicosa-3,8,10-triene-9-carboxamide.
What is the SMILES notation for (1S,13R,14S,17S)-20-acetamido-13,14,18,18-tetramethyl-7-oxo-2-oxa-6-azapentacyclo[11.8.0.01,17.03,11.04,8]henicosa-3,8,10-triene-9-carboxamide?
The canonical SMILES for (1S,13R,14S,17S)-20-acetamido-13,14,18,18-tetramethyl-7-oxo-2-oxa-6-azapentacyclo[11.8.0.01,17.03,11.04,8]henicosa-3,8,10-triene-9-carboxamide is CC(=O)NC1CC(C)(C)[C@@H]2CC[C@H](C)[C@@]3(C)Cc4cc(C(N)=O)c5c(c4O[C@@]23C1)CNC5=O.
What is the InChIKey of (1S,13R,14S,17S)-20-acetamido-13,14,18,18-tetramethyl-7-oxo-2-oxa-6-azapentacyclo[11.8.0.01,17.03,11.04,8]henicosa-3,8,10-triene-9-carboxamide?
The InChIKey is MLAXADGBRRDPGV-AVXPNNPRSA-N. The full InChI is InChI=1S/C26H35N3O4/c1-13-6-7-19-24(3,4)10-16(29-14(2)30)11-26(19)25(13,5)9-15-8-17(22(27)31)20-18(21(15)33-26)12-28-23(20)32/h8,13,16,19H,6-7,9-12H2,1-5H3,(H2,27,31)(H,28,32)(H,29,30)/t13-,16?,19-,25+,26-/m0/s1.
What are the key properties of (1S,13R,14S,17S)-20-acetamido-13,14,18,18-tetramethyl-7-oxo-2-oxa-6-azapentacyclo[11.8.0.01,17.03,11.04,8]henicosa-3,8,10-triene-9-carboxamide?
(1S,13R,14S,17S)-20-acetamido-13,14,18,18-tetramethyl-7-oxo-2-oxa-6-azapentacyclo[11.8.0.01,17.03,11.04,8]henicosa-3,8,10-triene-9-carboxamide has a molecular weight of 453.58 g/mol, XLogP of 3.08, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,13R,14S,17S)-20-acetamido-13,14,18,18-tetramethyl-7-oxo-2-oxa-6-azapentacyclo[11.8.0.01,17.03,11.04,8]henicosa-3,8,10-triene-9-carboxamide is sourced from PubChem (CID 56975740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).