(5R)-1-[(2R,14S,17R,22S)-22-amino-17-hydroxy-3,10-dioxa-1,23,31-triazaheptacyclo[30.2.1.02,14.04,9.018,27.021,26.029,33]pentatriaconta-4(9),5,7,18(27),19,21(26),24,29,31,33-decaen-11,15-diyn-6-yl]-5-hydroxydecan-3-one

C40H42N4O5 — CID 163177243

IUPAC(5R)-1-[(2R,14S,17R,22S)-22-amino-17-hydroxy-3,10-dioxa-1,23,31-triazaheptacyclo[30.2.1.02,14.04,9.018,27.021,26.029,33]pentatriaconta-4(9),5,7,18(27),19,21(26),24,29,31,33-decaen-11,15-diyn-6-yl]-5-hydroxydecan-3-one
SMILESCCCCC[C@@H](O)CC(=O)CCc1ccc2c(c1)O[C@@H]1[C@H](C#C[C@@H](O)c3ccc4c(c3CC3=CN=C5CN1C=C35)C=CN[C@@H]4N)CC#CO2
InChIInChI=1S/C40H42N4O5/c1-2-3-4-7-28(45)21-29(46)11-8-25-9-15-37-38(19-25)49-40-26(6-5-18-48-37)10-14-36(47)31-12-13-32-30(16-17-42-39(32)41)33(31)20-27-22-43-35-24-44(40)23-34(27)35/h9,12-13,15-17,19,22-23,26,28,36,39-40,42,45,47H,2-4,6-8,11,20-21,24,41H2,1H3/t26-,28+,36+,39-,40+/m0/s1
InChIKeyXTGJTHFCBAIEON-BMWCDGPRSA-N
MW658.80 g/mol
LogP4.95
Rot. Bonds9

About (5R)-1-[(2R,14S,17R,22S)-22-amino-17-hydroxy-3,10-dioxa-1,23,31-triazaheptacyclo[30.2.1.02,14.04,9.018,27.021,26.029,33]pentatriaconta-4(9),5,7,18(27),19,21(26),24,29,31,33-decaen-11,15-diyn-6-yl]-5-hydroxydecan-3-one

(5R)-1-[(2R,14S,17R,22S)-22-amino-17-hydroxy-3,10-dioxa-1,23,31-triazaheptacyclo[30.2.1.02,14.04,9.018,27.021,26.029,33]pentatriaconta-4(9),5,7,18(27),19,21(26),24,29,31,33-decaen-11,15-diyn-6-yl]-5-hydroxydecan-3-one (PubChem CID 163177243) has the molecular formula C40H42N4O5 and a molecular weight of 658.80 g/mol. Its IUPAC name is (5R)-1-[(2R,14S,17R,22S)-22-amino-17-hydroxy-3,10-dioxa-1,23,31-triazaheptacyclo[30.2.1.02,14.04,9.018,27.021,26.029,33]pentatriaconta-4(9),5,7,18(27),19,21(26),24,29,31,33-decaen-11,15-diyn-6-yl]-5-hydroxydecan-3-one.

Molecular Properties

Compound Name(5R)-1-[(2R,14S,17R,22S)-22-amino-17-hydroxy-3,10-dioxa-1,23,31-triazaheptacyclo[30.2.1.02,14.04,9.018,27.021,26.029,33]pentatriaconta-4(9),5,7,18(27),19,21(26),24,29,31,33-decaen-11,15-diyn-6-yl]-5-hydroxydecan-3-one
PubChem CID163177243
Molecular FormulaC40H42N4O5
Molecular Weight658.80 g/mol
Exact Mass658.32
IUPAC Name(5R)-1-[(2R,14S,17R,22S)-22-amino-17-hydroxy-3,10-dioxa-1,23,31-triazaheptacyclo[30.2.1.02,14.04,9.018,27.021,26.029,33]pentatriaconta-4(9),5,7,18(27),19,21(26),24,29,31,33-decaen-11,15-diyn-6-yl]-5-hydroxydecan-3-one
SMILESCCCCC[C@@H](O)CC(=O)CCc1ccc2c(c1)O[C@@H]1[C@H](C#C[C@@H](O)c3ccc4c(c3CC3=CN=C5CN1C=C35)C=CN[C@@H]4N)CC#CO2
InChIInChI=1S/C40H42N4O5/c1-2-3-4-7-28(45)21-29(46)11-8-25-9-15-37-38(19-25)49-40-26(6-5-18-48-37)10-14-36(47)31-12-13-32-30(16-17-42-39(32)41)33(31)20-27-22-43-35-24-44(40)23-34(27)35/h9,12-13,15-17,19,22-23,26,28,36,39-40,42,45,47H,2-4,6-8,11,20-21,24,41H2,1H3/t26-,28+,36+,39-,40+/m0/s1
InChIKeyXTGJTHFCBAIEON-BMWCDGPRSA-N
XLogP4.95
TPSA129.64 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms49
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500658.80
LogP ≤ 54.95
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze (5R)-1-[(2R,14S,17R,22S)-22-amino-17-hydroxy-3,10-dioxa-1,23,31-triazaheptacyclo[30.2.1.02,14.04,9.018,27.021,26.029,33]pentatriaconta-4(9),5,7,18(27),19,21(26),24,29,31,33-decaen-11,15-diyn-6-yl]-5-hydroxydecan-3-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (5R)-1-[(2R,14S,17R,22S)-22-amino-17-hydroxy-3,10-dioxa-1,23,31-triazaheptacyclo[30.2.1.02,14.04,9.018,27.021,26.029,33]pentatriaconta-4(9),5,7,18(27),19,21(26),24,29,31,33-decaen-11,15-diyn-6-yl]-5-hydroxydecan-3-one?
The IUPAC name of (5R)-1-[(2R,14S,17R,22S)-22-amino-17-hydroxy-3,10-dioxa-1,23,31-triazaheptacyclo[30.2.1.02,14.04,9.018,27.021,26.029,33]pentatriaconta-4(9),5,7,18(27),19,21(26),24,29,31,33-decaen-11,15-diyn-6-yl]-5-hydroxydecan-3-one (CID 163177243) is (5R)-1-[(2R,14S,17R,22S)-22-amino-17-hydroxy-3,10-dioxa-1,23,31-triazaheptacyclo[30.2.1.02,14.04,9.018,27.021,26.029,33]pentatriaconta-4(9),5,7,18(27),19,21(26),24,29,31,33-decaen-11,15-diyn-6-yl]-5-hydroxydecan-3-one.
What is the SMILES notation for (5R)-1-[(2R,14S,17R,22S)-22-amino-17-hydroxy-3,10-dioxa-1,23,31-triazaheptacyclo[30.2.1.02,14.04,9.018,27.021,26.029,33]pentatriaconta-4(9),5,7,18(27),19,21(26),24,29,31,33-decaen-11,15-diyn-6-yl]-5-hydroxydecan-3-one?
The canonical SMILES for (5R)-1-[(2R,14S,17R,22S)-22-amino-17-hydroxy-3,10-dioxa-1,23,31-triazaheptacyclo[30.2.1.02,14.04,9.018,27.021,26.029,33]pentatriaconta-4(9),5,7,18(27),19,21(26),24,29,31,33-decaen-11,15-diyn-6-yl]-5-hydroxydecan-3-one is CCCCC[C@@H](O)CC(=O)CCc1ccc2c(c1)O[C@@H]1[C@H](C#C[C@@H](O)c3ccc4c(c3CC3=CN=C5CN1C=C35)C=CN[C@@H]4N)CC#CO2.
What is the InChIKey of (5R)-1-[(2R,14S,17R,22S)-22-amino-17-hydroxy-3,10-dioxa-1,23,31-triazaheptacyclo[30.2.1.02,14.04,9.018,27.021,26.029,33]pentatriaconta-4(9),5,7,18(27),19,21(26),24,29,31,33-decaen-11,15-diyn-6-yl]-5-hydroxydecan-3-one?
The InChIKey is XTGJTHFCBAIEON-BMWCDGPRSA-N. The full InChI is InChI=1S/C40H42N4O5/c1-2-3-4-7-28(45)21-29(46)11-8-25-9-15-37-38(19-25)49-40-26(6-5-18-48-37)10-14-36(47)31-12-13-32-30(16-17-42-39(32)41)33(31)20-27-22-43-35-24-44(40)23-34(27)35/h9,12-13,15-17,19,22-23,26,28,36,39-40,42,45,47H,2-4,6-8,11,20-21,24,41H2,1H3/t26-,28+,36+,39-,40+/m0/s1.
What are the key properties of (5R)-1-[(2R,14S,17R,22S)-22-amino-17-hydroxy-3,10-dioxa-1,23,31-triazaheptacyclo[30.2.1.02,14.04,9.018,27.021,26.029,33]pentatriaconta-4(9),5,7,18(27),19,21(26),24,29,31,33-decaen-11,15-diyn-6-yl]-5-hydroxydecan-3-one?
(5R)-1-[(2R,14S,17R,22S)-22-amino-17-hydroxy-3,10-dioxa-1,23,31-triazaheptacyclo[30.2.1.02,14.04,9.018,27.021,26.029,33]pentatriaconta-4(9),5,7,18(27),19,21(26),24,29,31,33-decaen-11,15-diyn-6-yl]-5-hydroxydecan-3-one has a molecular weight of 658.80 g/mol, XLogP of 4.95, 9 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-1-[(2R,14S,17R,22S)-22-amino-17-hydroxy-3,10-dioxa-1,23,31-triazaheptacyclo[30.2.1.02,14.04,9.018,27.021,26.029,33]pentatriaconta-4(9),5,7,18(27),19,21(26),24,29,31,33-decaen-11,15-diyn-6-yl]-5-hydroxydecan-3-one is sourced from PubChem (CID 163177243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).