(1S)-5-[(2R,14R,17S,22S)-22-amino-17-hydroxyspiro[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),23,29(33),30,32(35)-decaen-11,15-diyne-13,1'-cyclopentane]-6-yl]-1-hydroxy-1-[(1R,4S)-4-methylcyclohex-2-en-1-yl]pentan-3-one

C46H48N4O5 — CID 163151170

IUPAC(1S)-5-[(2R,14R,17S,22S)-22-amino-17-hydroxyspiro[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),23,29(33),30,32(35)-decaen-11,15-diyne-13,1'-cyclopentane]-6-yl]-1-hydroxy-1-[(1R,4S)-4-methylcyclohex-2-en-1-yl]pentan-3-one
SMILESC[C@@H]1C=C[C@H]([C@@H](O)CC(=O)CCc2ccc3c(c2)O[C@@H]2[C@H](C#C[C@H](O)c4ccc5c(c4CC4=C6CN2C=C6N=C4)CC=N[C@@H]5N)C2(C#CO3)CCCC2)CC1
InChIInChI=1S/C46H48N4O5/c1-28-4-8-30(9-5-28)41(53)24-32(51)10-6-29-7-15-42-43(22-29)55-45-38(46(19-21-54-42)17-2-3-18-46)13-14-40(52)34-11-12-35-33(16-20-48-44(35)47)36(34)23-31-25-49-39-27-50(45)26-37(31)39/h4,7-8,11-12,15,20,22,25,27-28,30,38,40-41,44-45,52-53H,2-3,5-6,9-10,16-18,23-24,26,47H2,1H3/t28-,30+,38+,40+,41+,44+,45-/m1/s1
InChIKeyNJUSCIZPJXXWFG-YHGYTUAKSA-N
MW736.91 g/mol
LogP6.19
Rot. Bonds6

About (1S)-5-[(2R,14R,17S,22S)-22-amino-17-hydroxyspiro[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),23,29(33),30,32(35)-decaen-11,15-diyne-13,1'-cyclopentane]-6-yl]-1-hydroxy-1-[(1R,4S)-4-methylcyclohex-2-en-1-yl]pentan-3-one

(1S)-5-[(2R,14R,17S,22S)-22-amino-17-hydroxyspiro[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),23,29(33),30,32(35)-decaen-11,15-diyne-13,1'-cyclopentane]-6-yl]-1-hydroxy-1-[(1R,4S)-4-methylcyclohex-2-en-1-yl]pentan-3-one (PubChem CID 163151170) has the molecular formula C46H48N4O5 and a molecular weight of 736.91 g/mol. Its IUPAC name is (1S)-5-[(2R,14R,17S,22S)-22-amino-17-hydroxyspiro[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),23,29(33),30,32(35)-decaen-11,15-diyne-13,1'-cyclopentane]-6-yl]-1-hydroxy-1-[(1R,4S)-4-methylcyclohex-2-en-1-yl]pentan-3-one.

Molecular Properties

Compound Name(1S)-5-[(2R,14R,17S,22S)-22-amino-17-hydroxyspiro[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),23,29(33),30,32(35)-decaen-11,15-diyne-13,1'-cyclopentane]-6-yl]-1-hydroxy-1-[(1R,4S)-4-methylcyclohex-2-en-1-yl]pentan-3-one
PubChem CID163151170
Molecular FormulaC46H48N4O5
Molecular Weight736.91 g/mol
Exact Mass736.36
IUPAC Name(1S)-5-[(2R,14R,17S,22S)-22-amino-17-hydroxyspiro[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),23,29(33),30,32(35)-decaen-11,15-diyne-13,1'-cyclopentane]-6-yl]-1-hydroxy-1-[(1R,4S)-4-methylcyclohex-2-en-1-yl]pentan-3-one
SMILESC[C@@H]1C=C[C@H]([C@@H](O)CC(=O)CCc2ccc3c(c2)O[C@@H]2[C@H](C#C[C@H](O)c4ccc5c(c4CC4=C6CN2C=C6N=C4)CC=N[C@@H]5N)C2(C#CO3)CCCC2)CC1
InChIInChI=1S/C46H48N4O5/c1-28-4-8-30(9-5-28)41(53)24-32(51)10-6-29-7-15-42-43(22-29)55-45-38(46(19-21-54-42)17-2-3-18-46)13-14-40(52)34-11-12-35-33(16-20-48-44(35)47)36(34)23-31-25-49-39-27-50(45)26-37(31)39/h4,7-8,11-12,15,20,22,25,27-28,30,38,40-41,44-45,52-53H,2-3,5-6,9-10,16-18,23-24,26,47H2,1H3/t28-,30+,38+,40+,41+,44+,45-/m1/s1
InChIKeyNJUSCIZPJXXWFG-YHGYTUAKSA-N
XLogP6.19
TPSA129.97 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500736.91
LogP ≤ 56.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (1S)-5-[(2R,14R,17S,22S)-22-amino-17-hydroxyspiro[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),23,29(33),30,32(35)-decaen-11,15-diyne-13,1'-cyclopentane]-6-yl]-1-hydroxy-1-[(1R,4S)-4-methylcyclohex-2-en-1-yl]pentan-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S)-5-[(2R,14R,17S,22S)-22-amino-17-hydroxyspiro[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),23,29(33),30,32(35)-decaen-11,15-diyne-13,1'-cyclopentane]-6-yl]-1-hydroxy-1-[(1R,4S)-4-methylcyclohex-2-en-1-yl]pentan-3-one?
The IUPAC name of (1S)-5-[(2R,14R,17S,22S)-22-amino-17-hydroxyspiro[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),23,29(33),30,32(35)-decaen-11,15-diyne-13,1'-cyclopentane]-6-yl]-1-hydroxy-1-[(1R,4S)-4-methylcyclohex-2-en-1-yl]pentan-3-one (CID 163151170) is (1S)-5-[(2R,14R,17S,22S)-22-amino-17-hydroxyspiro[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),23,29(33),30,32(35)-decaen-11,15-diyne-13,1'-cyclopentane]-6-yl]-1-hydroxy-1-[(1R,4S)-4-methylcyclohex-2-en-1-yl]pentan-3-one.
What is the SMILES notation for (1S)-5-[(2R,14R,17S,22S)-22-amino-17-hydroxyspiro[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),23,29(33),30,32(35)-decaen-11,15-diyne-13,1'-cyclopentane]-6-yl]-1-hydroxy-1-[(1R,4S)-4-methylcyclohex-2-en-1-yl]pentan-3-one?
The canonical SMILES for (1S)-5-[(2R,14R,17S,22S)-22-amino-17-hydroxyspiro[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),23,29(33),30,32(35)-decaen-11,15-diyne-13,1'-cyclopentane]-6-yl]-1-hydroxy-1-[(1R,4S)-4-methylcyclohex-2-en-1-yl]pentan-3-one is C[C@@H]1C=C[C@H]([C@@H](O)CC(=O)CCc2ccc3c(c2)O[C@@H]2[C@H](C#C[C@H](O)c4ccc5c(c4CC4=C6CN2C=C6N=C4)CC=N[C@@H]5N)C2(C#CO3)CCCC2)CC1.
What is the InChIKey of (1S)-5-[(2R,14R,17S,22S)-22-amino-17-hydroxyspiro[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),23,29(33),30,32(35)-decaen-11,15-diyne-13,1'-cyclopentane]-6-yl]-1-hydroxy-1-[(1R,4S)-4-methylcyclohex-2-en-1-yl]pentan-3-one?
The InChIKey is NJUSCIZPJXXWFG-YHGYTUAKSA-N. The full InChI is InChI=1S/C46H48N4O5/c1-28-4-8-30(9-5-28)41(53)24-32(51)10-6-29-7-15-42-43(22-29)55-45-38(46(19-21-54-42)17-2-3-18-46)13-14-40(52)34-11-12-35-33(16-20-48-44(35)47)36(34)23-31-25-49-39-27-50(45)26-37(31)39/h4,7-8,11-12,15,20,22,25,27-28,30,38,40-41,44-45,52-53H,2-3,5-6,9-10,16-18,23-24,26,47H2,1H3/t28-,30+,38+,40+,41+,44+,45-/m1/s1.
What are the key properties of (1S)-5-[(2R,14R,17S,22S)-22-amino-17-hydroxyspiro[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),23,29(33),30,32(35)-decaen-11,15-diyne-13,1'-cyclopentane]-6-yl]-1-hydroxy-1-[(1R,4S)-4-methylcyclohex-2-en-1-yl]pentan-3-one?
(1S)-5-[(2R,14R,17S,22S)-22-amino-17-hydroxyspiro[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),23,29(33),30,32(35)-decaen-11,15-diyne-13,1'-cyclopentane]-6-yl]-1-hydroxy-1-[(1R,4S)-4-methylcyclohex-2-en-1-yl]pentan-3-one has a molecular weight of 736.91 g/mol, XLogP of 6.19, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-5-[(2R,14R,17S,22S)-22-amino-17-hydroxyspiro[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),23,29(33),30,32(35)-decaen-11,15-diyne-13,1'-cyclopentane]-6-yl]-1-hydroxy-1-[(1R,4S)-4-methylcyclohex-2-en-1-yl]pentan-3-one is sourced from PubChem (CID 163151170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).