(5R,7S)-1-[(2S,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),24,29,32(35),33-decaen-11,15-diyne-13,1'-cyclopentane]-6-yl]-5,7-dihydroxydecan-3-one

C44H48N4O6 — CID 162825720

IUPAC(5R,7S)-1-[(2S,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),24,29,32(35),33-decaen-11,15-diyne-13,1'-cyclopentane]-6-yl]-5,7-dihydroxydecan-3-one
SMILESCCC[C@H](O)C[C@@H](O)CC(=O)CCc1ccc2c(c1)O[C@H]1[C@H](C#C[C@H](O)c3ccc4c(c3Cc3c[nH]c5cn1cc35)C=CN[C@@H]4N)C1(C#CO2)CCCC1
InChIInChI=1S/C44H48N4O6/c1-2-5-29(49)22-31(51)23-30(50)8-6-27-7-13-40-41(20-27)54-43-37(44(17-19-53-40)15-3-4-16-44)11-12-39(52)33-9-10-34-32(14-18-46-42(34)45)35(33)21-28-24-47-38-26-48(43)25-36(28)38/h7,9-10,13-14,18,20,24-26,29,31,37,39,42-43,46-47,49,51-52H,2-6,8,15-16,21-23,45H2,1H3/t29-,31+,37-,39-,42-,43-/m0/s1
InChIKeyKPCLOIJFZWLTHB-LSSQJLPGSA-N
MW728.89 g/mol
LogP6.05
Rot. Bonds9

About (5R,7S)-1-[(2S,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),24,29,32(35),33-decaen-11,15-diyne-13,1'-cyclopentane]-6-yl]-5,7-dihydroxydecan-3-one

(5R,7S)-1-[(2S,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),24,29,32(35),33-decaen-11,15-diyne-13,1'-cyclopentane]-6-yl]-5,7-dihydroxydecan-3-one (PubChem CID 162825720) has the molecular formula C44H48N4O6 and a molecular weight of 728.89 g/mol. Its IUPAC name is (5R,7S)-1-[(2S,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),24,29,32(35),33-decaen-11,15-diyne-13,1'-cyclopentane]-6-yl]-5,7-dihydroxydecan-3-one.

Molecular Properties

Compound Name(5R,7S)-1-[(2S,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),24,29,32(35),33-decaen-11,15-diyne-13,1'-cyclopentane]-6-yl]-5,7-dihydroxydecan-3-one
PubChem CID162825720
Molecular FormulaC44H48N4O6
Molecular Weight728.89 g/mol
Exact Mass728.36
IUPAC Name(5R,7S)-1-[(2S,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),24,29,32(35),33-decaen-11,15-diyne-13,1'-cyclopentane]-6-yl]-5,7-dihydroxydecan-3-one
SMILESCCC[C@H](O)C[C@@H](O)CC(=O)CCc1ccc2c(c1)O[C@H]1[C@H](C#C[C@H](O)c3ccc4c(c3Cc3c[nH]c5cn1cc35)C=CN[C@@H]4N)C1(C#CO2)CCCC1
InChIInChI=1S/C44H48N4O6/c1-2-5-29(49)22-31(51)23-30(50)8-6-27-7-13-40-41(20-27)54-43-37(44(17-19-53-40)15-3-4-16-44)11-12-39(52)33-9-10-34-32(14-18-46-42(34)45)35(33)21-28-24-47-38-26-48(43)25-36(28)38/h7,9-10,13-14,18,20,24-26,29,31,37,39,42-43,46-47,49,51-52H,2-6,8,15-16,21-23,45H2,1H3/t29-,31+,37-,39-,42-,43-/m0/s1
InChIKeyKPCLOIJFZWLTHB-LSSQJLPGSA-N
XLogP6.05
TPSA154.99 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms54
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500728.89
LogP ≤ 56.05
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (5R,7S)-1-[(2S,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),24,29,32(35),33-decaen-11,15-diyne-13,1'-cyclopentane]-6-yl]-5,7-dihydroxydecan-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5R,7S)-1-[(2S,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),24,29,32(35),33-decaen-11,15-diyne-13,1'-cyclopentane]-6-yl]-5,7-dihydroxydecan-3-one?
The IUPAC name of (5R,7S)-1-[(2S,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),24,29,32(35),33-decaen-11,15-diyne-13,1'-cyclopentane]-6-yl]-5,7-dihydroxydecan-3-one (CID 162825720) is (5R,7S)-1-[(2S,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),24,29,32(35),33-decaen-11,15-diyne-13,1'-cyclopentane]-6-yl]-5,7-dihydroxydecan-3-one.
What is the SMILES notation for (5R,7S)-1-[(2S,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),24,29,32(35),33-decaen-11,15-diyne-13,1'-cyclopentane]-6-yl]-5,7-dihydroxydecan-3-one?
The canonical SMILES for (5R,7S)-1-[(2S,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),24,29,32(35),33-decaen-11,15-diyne-13,1'-cyclopentane]-6-yl]-5,7-dihydroxydecan-3-one is CCC[C@H](O)C[C@@H](O)CC(=O)CCc1ccc2c(c1)O[C@H]1[C@H](C#C[C@H](O)c3ccc4c(c3Cc3c[nH]c5cn1cc35)C=CN[C@@H]4N)C1(C#CO2)CCCC1.
What is the InChIKey of (5R,7S)-1-[(2S,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),24,29,32(35),33-decaen-11,15-diyne-13,1'-cyclopentane]-6-yl]-5,7-dihydroxydecan-3-one?
The InChIKey is KPCLOIJFZWLTHB-LSSQJLPGSA-N. The full InChI is InChI=1S/C44H48N4O6/c1-2-5-29(49)22-31(51)23-30(50)8-6-27-7-13-40-41(20-27)54-43-37(44(17-19-53-40)15-3-4-16-44)11-12-39(52)33-9-10-34-32(14-18-46-42(34)45)35(33)21-28-24-47-38-26-48(43)25-36(28)38/h7,9-10,13-14,18,20,24-26,29,31,37,39,42-43,46-47,49,51-52H,2-6,8,15-16,21-23,45H2,1H3/t29-,31+,37-,39-,42-,43-/m0/s1.
What are the key properties of (5R,7S)-1-[(2S,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),24,29,32(35),33-decaen-11,15-diyne-13,1'-cyclopentane]-6-yl]-5,7-dihydroxydecan-3-one?
(5R,7S)-1-[(2S,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),24,29,32(35),33-decaen-11,15-diyne-13,1'-cyclopentane]-6-yl]-5,7-dihydroxydecan-3-one has a molecular weight of 728.89 g/mol, XLogP of 6.05, 9 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,7S)-1-[(2S,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),24,29,32(35),33-decaen-11,15-diyne-13,1'-cyclopentane]-6-yl]-5,7-dihydroxydecan-3-one is sourced from PubChem (CID 162825720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).