(4S,5R,7R)-1-[5-[[(12S,16R)-8-(diaminomethyl)-12-hydroxy-2-aza-17-azoniatetracyclo[15.2.1.04,19.06,11]icosa-1(20),2,4(19),6(11),7,9-hexaen-13-yn-16-yl]oxy]-2,4-dihydroxyphenyl]-5,7-dihydroxy-4-pentyldecan-3-one

C40H53N4O7+ — CID 163120276

About (4S,5R,7R)-1-[5-[[(12S,16R)-8-(diaminomethyl)-12-hydroxy-2-aza-17-azoniatetracyclo[15.2.1.04,19.06,11]icosa-1(20),2,4(19),6(11),7,9-hexaen-13-yn-16-yl]oxy]-2,4-dihydroxyphenyl]-5,7-dihydroxy-4-pentyldecan-3-one

(4S,5R,7R)-1-[5-[[(12S,16R)-8-(diaminomethyl)-12-hydroxy-2-aza-17-azoniatetracyclo[15.2.1.04,19.06,11]icosa-1(20),2,4(19),6(11),7,9-hexaen-13-yn-16-yl]oxy]-2,4-dihydroxyphenyl]-5,7-dihydroxy-4-pentyldecan-3-one (PubChem CID 163120276) has the molecular formula C40H53N4O7+ and a molecular weight of 701.89 g/mol. Its IUPAC name is (4S,5R,7R)-1-[5-[[(12S,16R)-8-(diaminomethyl)-12-hydroxy-2-aza-17-azoniatetracyclo[15.2.1.04,19.06,11]icosa-1(20),2,4(19),6(11),7,9-hexaen-13-yn-16-yl]oxy]-2,4-dihydroxyphenyl]-5,7-dihydroxy-4-pentyldecan-3-one.

Molecular Properties

• Compound Name: (4S,5R,7R)-1-[5-[[(12S,16R)-8-(diaminomethyl)-12-hydroxy-2-aza-17-azoniatetracyclo[15.2.1.04,19.06,11]icosa-1(20),2,4(19),6(11),7,9-hexaen-13-yn-16-yl]oxy]-2,4-dihydroxyphenyl]-5,7-dihydroxy-4-pentyldecan-3-one
• PubChem CID: 163120276
• Molecular Formula: C40H53N4O7+
• Molecular Weight: 701.89 g/mol
• Exact Mass: 701.39
• IUPAC Name: (4S,5R,7R)-1-[5-[[(12S,16R)-8-(diaminomethyl)-12-hydroxy-2-aza-17-azoniatetracyclo[15.2.1.04,19.06,11]icosa-1(20),2,4(19),6(11),7,9-hexaen-13-yn-16-yl]oxy]-2,4-dihydroxyphenyl]-5,7-dihydroxy-4-pentyldecan-3-one
• SMILES: CCCCC[C@H](C(=O)CCc1cc(O[C@@H]2CC#C[C@H](O)c3ccc(C(N)N)cc3CC3=C4C[NH+]2C=C4N=C3)c(O)cc1O)[C@H](O)C[C@H](O)CCC
• InChI: InChI=1S/C40H52N4O7/c1-3-5-6-9-30(36(49)19-28(45)8-4-2)34(47)15-13-24-18-38(37(50)20-35(24)48)51-39-11-7-10-33(46)29-14-12-25(40(41)42)16-26(29)17-27-21-43-32-23-44(39)22-31(27)32/h12,14,16,18,20-21,23,28,30,33,36,39-40,45-46,48-50H,3-6,8-9,11,13,15,17,19,22,41-42H2,1-2H3/p+1/t28-,30-,33+,36-,39-/m1/s1
• InChIKey: BGUGGLDEFNUQSA-RTCZOGOCSA-O
• XLogP: 3.13
• TPSA: 196.29 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 10
• Rotatable Bonds: 16
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	701.89
LogP ≤ 5	3.13
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4S,5R,7R)-1-[5-[[(12S,16R)-8-(diaminomethyl)-12-hydroxy-2-aza-17-azoniatetracyclo[15.2.1.04,19.06,11]icosa-1(20),2,4(19),6(11),7,9-hexaen-13-yn-16-yl]oxy]-2,4-dihydroxyphenyl]-5,7-dihydroxy-4-pentyldecan-3-one?

The IUPAC name of (4S,5R,7R)-1-[5-[[(12S,16R)-8-(diaminomethyl)-12-hydroxy-2-aza-17-azoniatetracyclo[15.2.1.04,19.06,11]icosa-1(20),2,4(19),6(11),7,9-hexaen-13-yn-16-yl]oxy]-2,4-dihydroxyphenyl]-5,7-dihydroxy-4-pentyldecan-3-one (CID 163120276) is (4S,5R,7R)-1-[5-[[(12S,16R)-8-(diaminomethyl)-12-hydroxy-2-aza-17-azoniatetracyclo[15.2.1.04,19.06,11]icosa-1(20),2,4(19),6(11),7,9-hexaen-13-yn-16-yl]oxy]-2,4-dihydroxyphenyl]-5,7-dihydroxy-4-pentyldecan-3-one.

What is the SMILES notation for (4S,5R,7R)-1-[5-[[(12S,16R)-8-(diaminomethyl)-12-hydroxy-2-aza-17-azoniatetracyclo[15.2.1.04,19.06,11]icosa-1(20),2,4(19),6(11),7,9-hexaen-13-yn-16-yl]oxy]-2,4-dihydroxyphenyl]-5,7-dihydroxy-4-pentyldecan-3-one?

The canonical SMILES for (4S,5R,7R)-1-[5-[[(12S,16R)-8-(diaminomethyl)-12-hydroxy-2-aza-17-azoniatetracyclo[15.2.1.04,19.06,11]icosa-1(20),2,4(19),6(11),7,9-hexaen-13-yn-16-yl]oxy]-2,4-dihydroxyphenyl]-5,7-dihydroxy-4-pentyldecan-3-one is CCCCC[C@H](C(=O)CCc1cc(O[C@@H]2CC#C[C@H](O)c3ccc(C(N)N)cc3CC3=C4C[NH+]2C=C4N=C3)c(O)cc1O)[C@H](O)C[C@H](O)CCC.

What is the InChIKey of (4S,5R,7R)-1-[5-[[(12S,16R)-8-(diaminomethyl)-12-hydroxy-2-aza-17-azoniatetracyclo[15.2.1.04,19.06,11]icosa-1(20),2,4(19),6(11),7,9-hexaen-13-yn-16-yl]oxy]-2,4-dihydroxyphenyl]-5,7-dihydroxy-4-pentyldecan-3-one?

The InChIKey is BGUGGLDEFNUQSA-RTCZOGOCSA-O. The full InChI is InChI=1S/C40H52N4O7/c1-3-5-6-9-30(36(49)19-28(45)8-4-2)34(47)15-13-24-18-38(37(50)20-35(24)48)51-39-11-7-10-33(46)29-14-12-25(40(41)42)16-26(29)17-27-21-43-32-23-44(39)22-31(27)32/h12,14,16,18,20-21,23,28,30,33,36,39-40,45-46,48-50H,3-6,8-9,11,13,15,17,19,22,41-42H2,1-2H3/p+1/t28-,30-,33+,36-,39-/m1/s1.

What are the key properties of (4S,5R,7R)-1-[5-[[(12S,16R)-8-(diaminomethyl)-12-hydroxy-2-aza-17-azoniatetracyclo[15.2.1.04,19.06,11]icosa-1(20),2,4(19),6(11),7,9-hexaen-13-yn-16-yl]oxy]-2,4-dihydroxyphenyl]-5,7-dihydroxy-4-pentyldecan-3-one?

(4S,5R,7R)-1-[5-[[(12S,16R)-8-(diaminomethyl)-12-hydroxy-2-aza-17-azoniatetracyclo[15.2.1.04,19.06,11]icosa-1(20),2,4(19),6(11),7,9-hexaen-13-yn-16-yl]oxy]-2,4-dihydroxyphenyl]-5,7-dihydroxy-4-pentyldecan-3-one has a molecular weight of 701.89 g/mol, XLogP of 3.13, 16 rotatable bonds, 8 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,5R,7R)-1-[5-[[(12S,16R)-8-(diaminomethyl)-12-hydroxy-2-aza-17-azoniatetracyclo[15.2.1.04,19.06,11]icosa-1(20),2,4(19),6(11),7,9-hexaen-13-yn-16-yl]oxy]-2,4-dihydroxyphenyl]-5,7-dihydroxy-4-pentyldecan-3-one is sourced from PubChem (CID 163120276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).