(9S,10S,12S,14R,15Z,26S)-10,12,14-trihydroxy-9,19,21,26-tetramethyl-1-azacyclohexacosa-3,5,7,15,17,19,21,23-octaen-2-one

C29H41NO4 — CID 139583514

IUPAC(9S,10S,12S,14R,15Z,26S)-10,12,14-trihydroxy-9,19,21,26-tetramethyl-1-azacyclohexacosa-3,5,7,15,17,19,21,23-octaen-2-one
SMILESCC1=CC=CC[C@H](C)NC(=O)C=CC=CC=C[C@H](C)[C@@H](O)C[C@@H](O)C[C@@H](O)/C=C\C=CC(C)=C1
InChIInChI=1S/C29H41NO4/c1-22-13-9-11-16-25(4)30-29(34)18-8-6-5-7-15-24(3)28(33)21-27(32)20-26(31)17-12-10-14-23(2)19-22/h5-15,17-19,24-28,31-33H,16,20-21H2,1-4H3,(H,30,34)/b6-5?,11-9?,14-10?,15-7?,17-12-,18-8?,22-13?,23-19?/t24-,25-,26-,27-,28-/m0/s1
InChIKeyQWTFNMWXRBGSIN-ZTSFYYCPSA-N
MW467.65 g/mol
LogP4.62
Rot. Bonds

About (9S,10S,12S,14R,15Z,26S)-10,12,14-trihydroxy-9,19,21,26-tetramethyl-1-azacyclohexacosa-3,5,7,15,17,19,21,23-octaen-2-one

(9S,10S,12S,14R,15Z,26S)-10,12,14-trihydroxy-9,19,21,26-tetramethyl-1-azacyclohexacosa-3,5,7,15,17,19,21,23-octaen-2-one (PubChem CID 139583514) has the molecular formula C29H41NO4 and a molecular weight of 467.65 g/mol. Its IUPAC name is (9S,10S,12S,14R,15Z,26S)-10,12,14-trihydroxy-9,19,21,26-tetramethyl-1-azacyclohexacosa-3,5,7,15,17,19,21,23-octaen-2-one.

Molecular Properties

Compound Name(9S,10S,12S,14R,15Z,26S)-10,12,14-trihydroxy-9,19,21,26-tetramethyl-1-azacyclohexacosa-3,5,7,15,17,19,21,23-octaen-2-one
PubChem CID139583514
Molecular FormulaC29H41NO4
Molecular Weight467.65 g/mol
Exact Mass467.30
IUPAC Name(9S,10S,12S,14R,15Z,26S)-10,12,14-trihydroxy-9,19,21,26-tetramethyl-1-azacyclohexacosa-3,5,7,15,17,19,21,23-octaen-2-one
SMILESCC1=CC=CC[C@H](C)NC(=O)C=CC=CC=C[C@H](C)[C@@H](O)C[C@@H](O)C[C@@H](O)/C=C\C=CC(C)=C1
InChIInChI=1S/C29H41NO4/c1-22-13-9-11-16-25(4)30-29(34)18-8-6-5-7-15-24(3)28(33)21-27(32)20-26(31)17-12-10-14-23(2)19-22/h5-15,17-19,24-28,31-33H,16,20-21H2,1-4H3,(H,30,34)/b6-5?,11-9?,14-10?,15-7?,17-12-,18-8?,22-13?,23-19?/t24-,25-,26-,27-,28-/m0/s1
InChIKeyQWTFNMWXRBGSIN-ZTSFYYCPSA-N
XLogP4.62
TPSA89.79 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.65
LogP ≤ 54.62
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Analyze (9S,10S,12S,14R,15Z,26S)-10,12,14-trihydroxy-9,19,21,26-tetramethyl-1-azacyclohexacosa-3,5,7,15,17,19,21,23-octaen-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (9S,10S,12S,14R,15Z,26S)-10,12,14-trihydroxy-9,19,21,26-tetramethyl-1-azacyclohexacosa-3,5,7,15,17,19,21,23-octaen-2-one?
The IUPAC name of (9S,10S,12S,14R,15Z,26S)-10,12,14-trihydroxy-9,19,21,26-tetramethyl-1-azacyclohexacosa-3,5,7,15,17,19,21,23-octaen-2-one (CID 139583514) is (9S,10S,12S,14R,15Z,26S)-10,12,14-trihydroxy-9,19,21,26-tetramethyl-1-azacyclohexacosa-3,5,7,15,17,19,21,23-octaen-2-one.
What is the SMILES notation for (9S,10S,12S,14R,15Z,26S)-10,12,14-trihydroxy-9,19,21,26-tetramethyl-1-azacyclohexacosa-3,5,7,15,17,19,21,23-octaen-2-one?
The canonical SMILES for (9S,10S,12S,14R,15Z,26S)-10,12,14-trihydroxy-9,19,21,26-tetramethyl-1-azacyclohexacosa-3,5,7,15,17,19,21,23-octaen-2-one is CC1=CC=CC[C@H](C)NC(=O)C=CC=CC=C[C@H](C)[C@@H](O)C[C@@H](O)C[C@@H](O)/C=C\C=CC(C)=C1.
What is the InChIKey of (9S,10S,12S,14R,15Z,26S)-10,12,14-trihydroxy-9,19,21,26-tetramethyl-1-azacyclohexacosa-3,5,7,15,17,19,21,23-octaen-2-one?
The InChIKey is QWTFNMWXRBGSIN-ZTSFYYCPSA-N. The full InChI is InChI=1S/C29H41NO4/c1-22-13-9-11-16-25(4)30-29(34)18-8-6-5-7-15-24(3)28(33)21-27(32)20-26(31)17-12-10-14-23(2)19-22/h5-15,17-19,24-28,31-33H,16,20-21H2,1-4H3,(H,30,34)/b6-5?,11-9?,14-10?,15-7?,17-12-,18-8?,22-13?,23-19?/t24-,25-,26-,27-,28-/m0/s1.
What are the key properties of (9S,10S,12S,14R,15Z,26S)-10,12,14-trihydroxy-9,19,21,26-tetramethyl-1-azacyclohexacosa-3,5,7,15,17,19,21,23-octaen-2-one?
(9S,10S,12S,14R,15Z,26S)-10,12,14-trihydroxy-9,19,21,26-tetramethyl-1-azacyclohexacosa-3,5,7,15,17,19,21,23-octaen-2-one has a molecular weight of 467.65 g/mol, XLogP of 4.62, 0 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (9S,10S,12S,14R,15Z,26S)-10,12,14-trihydroxy-9,19,21,26-tetramethyl-1-azacyclohexacosa-3,5,7,15,17,19,21,23-octaen-2-one is sourced from PubChem (CID 139583514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).