[(1R,3R,5R,6R,8R,10R,11R,13R,15S,16R,18R,20S,21R,23R,25S,26R,28R,30S,31R,33R,35R,36S,37R,38S,39R,40S,41R,42S,43R,44S,45R,46R,47S,48S,49S)-10,15-bis(azidomethyl)-20,25,30,35-tetrakis(hydroxymethyl)-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecamethoxy-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontan-5-yl]methanol

C56H96N6O33 — CID 21456550

About [(1R,3R,5R,6R,8R,10R,11R,13R,15S,16R,18R,20S,21R,23R,25S,26R,28R,30S,31R,33R,35R,36S,37R,38S,39R,40S,41R,42S,43R,44S,45R,46R,47S,48S,49S)-10,15-bis(azidomethyl)-20,25,30,35-tetrakis(hydroxymethyl)-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecamethoxy-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontan-5-yl]methanol

[(1R,3R,5R,6R,8R,10R,11R,13R,15S,16R,18R,20S,21R,23R,25S,26R,28R,30S,31R,33R,35R,36S,37R,38S,39R,40S,41R,42S,43R,44S,45R,46R,47S,48S,49S)-10,15-bis(azidomethyl)-20,25,30,35-tetrakis(hydroxymethyl)-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecamethoxy-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontan-5-yl]methanol (PubChem CID 21456550) has the molecular formula C56H96N6O33 and a molecular weight of 1381.39 g/mol. Its IUPAC name is [(1R,3R,5R,6R,8R,10R,11R,13R,15S,16R,18R,20S,21R,23R,25S,26R,28R,30S,31R,33R,35R,36S,37R,38S,39R,40S,41R,42S,43R,44S,45R,46R,47S,48S,49S)-10,15-bis(azidomethyl)-20,25,30,35-tetrakis(hydroxymethyl)-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecamethoxy-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontan-5-yl]methanol.

Molecular Properties

• Compound Name: [(1R,3R,5R,6R,8R,10R,11R,13R,15S,16R,18R,20S,21R,23R,25S,26R,28R,30S,31R,33R,35R,36S,37R,38S,39R,40S,41R,42S,43R,44S,45R,46R,47S,48S,49S)-10,15-bis(azidomethyl)-20,25,30,35-tetrakis(hydroxymethyl)-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecamethoxy-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontan-5-yl]methanol
• PubChem CID: 21456550
• Molecular Formula: C56H96N6O33
• Molecular Weight: 1381.39 g/mol
• Exact Mass: 1380.60
• IUPAC Name: [(1R,3R,5R,6R,8R,10R,11R,13R,15S,16R,18R,20S,21R,23R,25S,26R,28R,30S,31R,33R,35R,36S,37R,38S,39R,40S,41R,42S,43R,44S,45R,46R,47S,48S,49S)-10,15-bis(azidomethyl)-20,25,30,35-tetrakis(hydroxymethyl)-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecamethoxy-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontan-5-yl]methanol
• SMILES: CO[C@@H]1[C@@H](OC)[C@H]2O[C@H]3[C@H](OC)[C@@H](OC)[C@@H](O[C@H]4[C@@H](OC)[C@H](OC)[C@@H](O[C@H]5[C@H](OC)[C@H](OC)[C@@H](O[C@H]6[C@H](OC)[C@@H](OC)[C@@H](O[C@H]7[C@H](OC)[C@@H](OC)[C@@H](O[C@H]8[C@H](OC)[C@@H](OC)[C@@H](O[C@@H]1[C@H](CO)O2)O[C@H]8CO)O[C@H]7CO)O[C@@H]6CO)O[C@@H]5CO)O[C@@H]4CN=[N+]=[N-])O[C@H]3CN=[N+]=[N-]
• InChI: InChI=1S/C56H96N6O33/c1-68-36-29-22(15-59-61-57)83-51(44(36)76-9)91-31-24(17-63)85-53(46(78-11)38(31)70-3)93-33-26(19-65)87-55(48(80-13)40(33)72-5)95-35-28(21-67)88-56(49(81-14)42(35)74-7)94-34-27(20-66)86-54(47(79-12)41(34)73-6)92-32-25(18-64)84-52(45(77-10)39(32)71-4)90-30-23(16-60-62-58)82-50(89-29)43(75-8)37(30)69-2/h22-56,63-67H,15-21H2,1-14H3/t22-,23+,24-,25+,26-,27+,28+,29-,30-,31-,32-,33-,34-,35-,36-,37+,38+,39+,40+,41+,42+,43-,44+,45-,46+,47-,48-,49-,50-,51-,52-,53-,54-,55-,56-/m1/s1
• InChIKey: AQOZQMFIQCPXSU-KAORXYTOSA-N
• XLogP: -3.44
• TPSA: 457.11 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 35
• Rotatable Bonds: 23
• Heavy Atoms: 95
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1381.39
LogP ≤ 5	-3.44
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	35

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(1R,3R,5R,6R,8R,10R,11R,13R,15S,16R,18R,20S,21R,23R,25S,26R,28R,30S,31R,33R,35R,36S,37R,38S,39R,40S,41R,42S,43R,44S,45R,46R,47S,48S,49S)-10,15-bis(azidomethyl)-20,25,30,35-tetrakis(hydroxymethyl)-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecamethoxy-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontan-5-yl]methanol?

The IUPAC name of [(1R,3R,5R,6R,8R,10R,11R,13R,15S,16R,18R,20S,21R,23R,25S,26R,28R,30S,31R,33R,35R,36S,37R,38S,39R,40S,41R,42S,43R,44S,45R,46R,47S,48S,49S)-10,15-bis(azidomethyl)-20,25,30,35-tetrakis(hydroxymethyl)-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecamethoxy-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontan-5-yl]methanol (CID 21456550) is [(1R,3R,5R,6R,8R,10R,11R,13R,15S,16R,18R,20S,21R,23R,25S,26R,28R,30S,31R,33R,35R,36S,37R,38S,39R,40S,41R,42S,43R,44S,45R,46R,47S,48S,49S)-10,15-bis(azidomethyl)-20,25,30,35-tetrakis(hydroxymethyl)-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecamethoxy-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontan-5-yl]methanol.

What is the SMILES notation for [(1R,3R,5R,6R,8R,10R,11R,13R,15S,16R,18R,20S,21R,23R,25S,26R,28R,30S,31R,33R,35R,36S,37R,38S,39R,40S,41R,42S,43R,44S,45R,46R,47S,48S,49S)-10,15-bis(azidomethyl)-20,25,30,35-tetrakis(hydroxymethyl)-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecamethoxy-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontan-5-yl]methanol?

The canonical SMILES for [(1R,3R,5R,6R,8R,10R,11R,13R,15S,16R,18R,20S,21R,23R,25S,26R,28R,30S,31R,33R,35R,36S,37R,38S,39R,40S,41R,42S,43R,44S,45R,46R,47S,48S,49S)-10,15-bis(azidomethyl)-20,25,30,35-tetrakis(hydroxymethyl)-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecamethoxy-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontan-5-yl]methanol is CO[C@@H]1[C@@H](OC)[C@H]2O[C@H]3[C@H](OC)[C@@H](OC)[C@@H](O[C@H]4[C@@H](OC)[C@H](OC)[C@@H](O[C@H]5[C@H](OC)[C@H](OC)[C@@H](O[C@H]6[C@H](OC)[C@@H](OC)[C@@H](O[C@H]7[C@H](OC)[C@@H](OC)[C@@H](O[C@H]8[C@H](OC)[C@@H](OC)[C@@H](O[C@@H]1[C@H](CO)O2)O[C@H]8CO)O[C@H]7CO)O[C@@H]6CO)O[C@@H]5CO)O[C@@H]4CN=[N+]=[N-])O[C@H]3CN=[N+]=[N-].

What is the InChIKey of [(1R,3R,5R,6R,8R,10R,11R,13R,15S,16R,18R,20S,21R,23R,25S,26R,28R,30S,31R,33R,35R,36S,37R,38S,39R,40S,41R,42S,43R,44S,45R,46R,47S,48S,49S)-10,15-bis(azidomethyl)-20,25,30,35-tetrakis(hydroxymethyl)-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecamethoxy-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontan-5-yl]methanol?

The InChIKey is AQOZQMFIQCPXSU-KAORXYTOSA-N. The full InChI is InChI=1S/C56H96N6O33/c1-68-36-29-22(15-59-61-57)83-51(44(36)76-9)91-31-24(17-63)85-53(46(78-11)38(31)70-3)93-33-26(19-65)87-55(48(80-13)40(33)72-5)95-35-28(21-67)88-56(49(81-14)42(35)74-7)94-34-27(20-66)86-54(47(79-12)41(34)73-6)92-32-25(18-64)84-52(45(77-10)39(32)71-4)90-30-23(16-60-62-58)82-50(89-29)43(75-8)37(30)69-2/h22-56,63-67H,15-21H2,1-14H3/t22-,23+,24-,25+,26-,27+,28+,29-,30-,31-,32-,33-,34-,35-,36-,37+,38+,39+,40+,41+,42+,43-,44+,45-,46+,47-,48-,49-,50-,51-,52-,53-,54-,55-,56-/m1/s1.

What are the key properties of [(1R,3R,5R,6R,8R,10R,11R,13R,15S,16R,18R,20S,21R,23R,25S,26R,28R,30S,31R,33R,35R,36S,37R,38S,39R,40S,41R,42S,43R,44S,45R,46R,47S,48S,49S)-10,15-bis(azidomethyl)-20,25,30,35-tetrakis(hydroxymethyl)-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecamethoxy-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontan-5-yl]methanol?

[(1R,3R,5R,6R,8R,10R,11R,13R,15S,16R,18R,20S,21R,23R,25S,26R,28R,30S,31R,33R,35R,36S,37R,38S,39R,40S,41R,42S,43R,44S,45R,46R,47S,48S,49S)-10,15-bis(azidomethyl)-20,25,30,35-tetrakis(hydroxymethyl)-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecamethoxy-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontan-5-yl]methanol has a molecular weight of 1381.39 g/mol, XLogP of -3.44, 23 rotatable bonds, 5 hydrogen bond donors, and 35 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,3R,5R,6R,8R,10R,11R,13R,15S,16R,18R,20S,21R,23R,25S,26R,28R,30S,31R,33R,35R,36S,37R,38S,39R,40S,41R,42S,43R,44S,45R,46R,47S,48S,49S)-10,15-bis(azidomethyl)-20,25,30,35-tetrakis(hydroxymethyl)-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecamethoxy-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontan-5-yl]methanol is sourced from PubChem (CID 21456550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).