Question 1

What is the IUPAC name of sodium [4-[(1S,2S)-1,2-dihydroxy-2-[(3S,6S,9S,11R,15S,18R,20R,21R,24S,25S,26R)-11,20,21,25-tetrahydroxy-3,15-bis[(1R)-1-hydroxyethyl]-26-methyl-2,5,8,14,17,23-hexaoxo-18-[[4-[4-(4-pentoxyphenyl)phenyl]benzoyl]amino]-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-6-yl]ethyl]phenyl] hydrogen phosphate?

Accepted Answer

The IUPAC name of sodium [4-[(1S,2S)-1,2-dihydroxy-2-[(3S,6S,9S,11R,15S,18R,20R,21R,24S,25S,26R)-11,20,21,25-tetrahydroxy-3,15-bis[(1R)-1-hydroxyethyl]-26-methyl-2,5,8,14,17,23-hexaoxo-18-[[4-[4-(4-pentoxyphenyl)phenyl]benzoyl]amino]-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-6-yl]ethyl]phenyl] hydrogen phosphate (CID 23690237) is sodium [4-[(1S,2S)-1,2-dihydroxy-2-[(3S,6S,9S,11R,15S,18R,20R,21R,24S,25S,26R)-11,20,21,25-tetrahydroxy-3,15-bis[(1R)-1-hydroxyethyl]-26-methyl-2,5,8,14,17,23-hexaoxo-18-[[4-[4-(4-pentoxyphenyl)phenyl]benzoyl]amino]-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-6-yl]ethyl]phenyl] hydrogen phosphate.

Question 2

What is the SMILES notation for sodium [4-[(1S,2S)-1,2-dihydroxy-2-[(3S,6S,9S,11R,15S,18R,20R,21R,24S,25S,26R)-11,20,21,25-tetrahydroxy-3,15-bis[(1R)-1-hydroxyethyl]-26-methyl-2,5,8,14,17,23-hexaoxo-18-[[4-[4-(4-pentoxyphenyl)phenyl]benzoyl]amino]-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-6-yl]ethyl]phenyl] hydrogen phosphate?

Accepted Answer

The canonical SMILES for sodium [4-[(1S,2S)-1,2-dihydroxy-2-[(3S,6S,9S,11R,15S,18R,20R,21R,24S,25S,26R)-11,20,21,25-tetrahydroxy-3,15-bis[(1R)-1-hydroxyethyl]-26-methyl-2,5,8,14,17,23-hexaoxo-18-[[4-[4-(4-pentoxyphenyl)phenyl]benzoyl]amino]-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-6-yl]ethyl]phenyl] hydrogen phosphate is CCCCCOc1ccc(-c2ccc(-c3ccc(C(=O)N[C@@H]4C[C@@H](O)[C@@H](O)NC(=O)[C@@H]5[C@@H](O)[C@H](C)CN5C(=O)[C@H]([C@@H](C)O)NC(=O)[C@H]([C@H](O)[C@@H](O)c5ccc(OP(=O)([O-])O)cc5)NC(=O)[C@@H]5C[C@@H](O)CN5C(=O)[C@H]([C@@H](C)O)NC4=O)cc3)cc2)cc1.[Na+].

Question 3

What is the InChIKey of sodium [4-[(1S,2S)-1,2-dihydroxy-2-[(3S,6S,9S,11R,15S,18R,20R,21R,24S,25S,26R)-11,20,21,25-tetrahydroxy-3,15-bis[(1R)-1-hydroxyethyl]-26-methyl-2,5,8,14,17,23-hexaoxo-18-[[4-[4-(4-pentoxyphenyl)phenyl]benzoyl]amino]-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-6-yl]ethyl]phenyl] hydrogen phosphate?

Accepted Answer

The InChIKey is WSDJMWHRBUNYBY-PBLUWCENSA-M. The full InChI is InChI=1S/C58H74N7O20P.Na/c1-5-6-7-24-84-39-20-16-35(17-21-39)33-10-8-32(9-11-33)34-12-14-37(15-13-34)51(73)59-41-26-43(69)54(76)63-56(78)47-48(70)29(2)27-65(47)58(80)45(31(4)67)61-55(77)46(50(72)49(71)36-18-22-40(23-19-36)85-86(81,82)83)62-53(75)42-25-38(68)28-64(42)57(79)44(30(3)66)60-52(41)74;/h8-23,29-31,38,41-50,54,66-72,76H,5-7,24-28H2,1-4H3,(H,59,73)(H,60,74)(H,61,77)(H,62,75)(H,63,78)(H2,81,82,83);/q;+1/p-1/t29-,30-,31-,38-,41-,42+,43-,44+,45+,46+,47+,48+,49+,50+,54-;/m1./s1.

Question 4

What are the key properties of sodium [4-[(1S,2S)-1,2-dihydroxy-2-[(3S,6S,9S,11R,15S,18R,20R,21R,24S,25S,26R)-11,20,21,25-tetrahydroxy-3,15-bis[(1R)-1-hydroxyethyl]-26-methyl-2,5,8,14,17,23-hexaoxo-18-[[4-[4-(4-pentoxyphenyl)phenyl]benzoyl]amino]-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-6-yl]ethyl]phenyl] hydrogen phosphate?

Accepted Answer

sodium [4-[(1S,2S)-1,2-dihydroxy-2-[(3S,6S,9S,11R,15S,18R,20R,21R,24S,25S,26R)-11,20,21,25-tetrahydroxy-3,15-bis[(1R)-1-hydroxyethyl]-26-methyl-2,5,8,14,17,23-hexaoxo-18-[[4-[4-(4-pentoxyphenyl)phenyl]benzoyl]amino]-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-6-yl]ethyl]phenyl] hydrogen phosphate has a molecular weight of 1242.21 g/mol, XLogP of -4.79, 16 rotatable bonds, 14 hydrogen bond donors, and 19 hydrogen bond acceptors.

Question 5

Where does this data come from?

Accepted Answer

All data for sodium [4-[(1S,2S)-1,2-dihydroxy-2-[(3S,6S,9S,11R,15S,18R,20R,21R,24S,25S,26R)-11,20,21,25-tetrahydroxy-3,15-bis[(1R)-1-hydroxyethyl]-26-methyl-2,5,8,14,17,23-hexaoxo-18-[[4-[4-(4-pentoxyphenyl)phenyl]benzoyl]amino]-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-6-yl]ethyl]phenyl] hydrogen phosphate is sourced from PubChem (CID 23690237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Compound Name	sodium [4-[(1S,2S)-1,2-dihydroxy-2-[(3S,6S,9S,11R,15S,18R,20R,21R,24S,25S,26R)-11,20,21,25-tetrahydroxy-3,15-bis[(1R)-1-hydroxyethyl]-26-methyl-2,5,8,14,17,23-hexaoxo-18-[[4-[4-(4-pentoxyphenyl)phenyl]benzoyl]amino]-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-6-yl]ethyl]phenyl] hydrogen phosphate
PubChem CID	23690237
Molecular Formula	C58H73N7NaO20P
Molecular Weight	1242.21 g/mol
Exact Mass	1241.45
IUPAC Name	sodium [4-[(1S,2S)-1,2-dihydroxy-2-[(3S,6S,9S,11R,15S,18R,20R,21R,24S,25S,26R)-11,20,21,25-tetrahydroxy-3,15-bis[(1R)-1-hydroxyethyl]-26-methyl-2,5,8,14,17,23-hexaoxo-18-[[4-[4-(4-pentoxyphenyl)phenyl]benzoyl]amino]-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-6-yl]ethyl]phenyl] hydrogen phosphate
SMILES	CCCCCOc1ccc(-c2ccc(-c3ccc(C(=O)N[C@@H]4C[C@@H](O)[C@@H](O)NC(=O)[C@@H]5[C@@H](O)[C@H](C)CN5C(=O)[C@H]([C@@H](C)O)NC(=O)[C@H]([C@H](O)[C@@H](O)c5ccc(OP(=O)([O-])O)cc5)NC(=O)[C@@H]5C[C@@H](O)CN5C(=O)[C@H]([C@@H](C)O)NC4=O)cc3)cc2)cc1.[Na+]
InChI	InChI=1S/C58H74N7O20P.Na/c1-5-6-7-24-84-39-20-16-35(17-21-39)33-10-8-32(9-11-33)34-12-14-37(15-13-34)51(73)59-41-26-43(69)54(76)63-56(78)47-48(70)29(2)27-65(47)58(80)45(31(4)67)61-55(77)46(50(72)49(71)36-18-22-40(23-19-36)85-86(81,82)83)62-53(75)42-25-38(68)28-64(42)57(79)44(30(3)66)60-52(41)74;/h8-23,29-31,38,41-50,54,66-72,76H,5-7,24-28H2,1-4H3,(H,59,73)(H,60,74)(H,61,77)(H,62,75)(H,63,78)(H2,81,82,83);/q;+1/p-1/t29-,30-,31-,38-,41-,42+,43-,44+,45+,46+,47+,48+,49+,50+,54-;/m1./s1
InChIKey	WSDJMWHRBUNYBY-PBLUWCENSA-M
XLogP	-4.79
TPSA	426.78 Å²
H-Bond Donors	14
H-Bond Acceptors	19
Rotatable Bonds	16
Heavy Atoms	87
Complexity	—

Rule	Value
MW ≤ 500	1242.21
LogP ≤ 5	-4.79
H-Bond Donors ≤ 5	14
H-Bond Acceptors ≤ 10	19

Molecular Properties

Lipinski Rule of Five

Computed Properties (RDKit)

Related Compounds

Frequently Asked Questions