(3R,5R,6S)-5-amino-2-(aminomethyl)-6-[(1S,3S,4R)-4,6-diamino-2-[(2R,4R,5S)-4-[(3R,4R,6S)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-5-[2-[2-[2-[2-[[(3R,6R)-4-amino-6-[(1R,3R,4S)-4,6-diamino-3-[(2S,3R,5R)-3-amino-6-(aminomethyl)-5-hydroxyoxan-2-yl]oxy-2-hydroxycyclohexyl]oxy-3,5-dihydroxyoxan-2-yl]methylsulfanyl]ethoxy]ethyldisulfanyl]ethoxy]ethylsulfanylmethyl]-3-hydroxyoxolan-2-yl]oxy-3-hydroxycyclohexyl]oxyoxane-3,4-diol

C49H97N11O22S4 — CID 58372992

About (3R,5R,6S)-5-amino-2-(aminomethyl)-6-[(1S,3S,4R)-4,6-diamino-2-[(2R,4R,5S)-4-[(3R,4R,6S)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-5-[2-[2-[2-[2-[[(3R,6R)-4-amino-6-[(1R,3R,4S)-4,6-diamino-3-[(2S,3R,5R)-3-amino-6-(aminomethyl)-5-hydroxyoxan-2-yl]oxy-2-hydroxycyclohexyl]oxy-3,5-dihydroxyoxan-2-yl]methylsulfanyl]ethoxy]ethyldisulfanyl]ethoxy]ethylsulfanylmethyl]-3-hydroxyoxolan-2-yl]oxy-3-hydroxycyclohexyl]oxyoxane-3,4-diol

(3R,5R,6S)-5-amino-2-(aminomethyl)-6-[(1S,3S,4R)-4,6-diamino-2-[(2R,4R,5S)-4-[(3R,4R,6S)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-5-[2-[2-[2-[2-[[(3R,6R)-4-amino-6-[(1R,3R,4S)-4,6-diamino-3-[(2S,3R,5R)-3-amino-6-(aminomethyl)-5-hydroxyoxan-2-yl]oxy-2-hydroxycyclohexyl]oxy-3,5-dihydroxyoxan-2-yl]methylsulfanyl]ethoxy]ethyldisulfanyl]ethoxy]ethylsulfanylmethyl]-3-hydroxyoxolan-2-yl]oxy-3-hydroxycyclohexyl]oxyoxane-3,4-diol (PubChem CID 58372992) has the molecular formula C49H97N11O22S4 and a molecular weight of 1320.64 g/mol. Its IUPAC name is (3R,5R,6S)-5-amino-2-(aminomethyl)-6-[(1S,3S,4R)-4,6-diamino-2-[(2R,4R,5S)-4-[(3R,4R,6S)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-5-[2-[2-[2-[2-[[(3R,6R)-4-amino-6-[(1R,3R,4S)-4,6-diamino-3-[(2S,3R,5R)-3-amino-6-(aminomethyl)-5-hydroxyoxan-2-yl]oxy-2-hydroxycyclohexyl]oxy-3,5-dihydroxyoxan-2-yl]methylsulfanyl]ethoxy]ethyldisulfanyl]ethoxy]ethylsulfanylmethyl]-3-hydroxyoxolan-2-yl]oxy-3-hydroxycyclohexyl]oxyoxane-3,4-diol.

Molecular Properties

• Compound Name: (3R,5R,6S)-5-amino-2-(aminomethyl)-6-[(1S,3S,4R)-4,6-diamino-2-[(2R,4R,5S)-4-[(3R,4R,6S)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-5-[2-[2-[2-[2-[[(3R,6R)-4-amino-6-[(1R,3R,4S)-4,6-diamino-3-[(2S,3R,5R)-3-amino-6-(aminomethyl)-5-hydroxyoxan-2-yl]oxy-2-hydroxycyclohexyl]oxy-3,5-dihydroxyoxan-2-yl]methylsulfanyl]ethoxy]ethyldisulfanyl]ethoxy]ethylsulfanylmethyl]-3-hydroxyoxolan-2-yl]oxy-3-hydroxycyclohexyl]oxyoxane-3,4-diol
• PubChem CID: 58372992
• Molecular Formula: C49H97N11O22S4
• Molecular Weight: 1320.64 g/mol
• Exact Mass: 1319.57
• IUPAC Name: (3R,5R,6S)-5-amino-2-(aminomethyl)-6-[(1S,3S,4R)-4,6-diamino-2-[(2R,4R,5S)-4-[(3R,4R,6S)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-5-[2-[2-[2-[2-[[(3R,6R)-4-amino-6-[(1R,3R,4S)-4,6-diamino-3-[(2S,3R,5R)-3-amino-6-(aminomethyl)-5-hydroxyoxan-2-yl]oxy-2-hydroxycyclohexyl]oxy-3,5-dihydroxyoxan-2-yl]methylsulfanyl]ethoxy]ethyldisulfanyl]ethoxy]ethylsulfanylmethyl]-3-hydroxyoxolan-2-yl]oxy-3-hydroxycyclohexyl]oxyoxane-3,4-diol
• SMILES: NCC1O[C@@H](O[C@H]2C(N)C[C@@H](N)[C@H](O)C2O[C@@H]2O[C@H](CSCCOCCSSCCOCCSCC3O[C@@H](O[C@@H]4C(N)C[C@H](N)[C@@H](O[C@@H]5OC(CN)[C@H](O)C[C@H]5N)C4O)C(O)C(N)[C@H]3O)[C@H](OC3O[C@@H](CN)C(O)[C@H](O)[C@H]3N)C2O)[C@H](N)C(O)[C@H]1O
• InChI: InChI=1S/C49H97N11O22S4/c50-12-23-22(61)11-21(57)45(73-23)78-40-18(54)10-19(55)41(38(40)69)79-48-37(68)28(58)32(63)26(76-48)15-83-5-1-71-3-7-85-86-8-4-72-2-6-84-16-27-43(81-47-30(60)36(67)34(65)25(14-52)75-47)39(70)49(77-27)82-44-31(62)17(53)9-20(56)42(44)80-46-29(59)35(66)33(64)24(13-51)74-46/h17-49,61-70H,1-16,50-60H2/t17-,18+,19?,20?,21-,22-,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+/m1/s1
• InChIKey: XIANNABTLWJMAC-PDTQBJKGSA-N
• XLogP: -11.28
• TPSA: 599.28 Ų
• H-Bond Donors: 21
• H-Bond Acceptors: 37
• Rotatable Bonds: 30
• Heavy Atoms: 86
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1320.64
LogP ≤ 5	-11.28
H-Bond Donors ≤ 5	21
H-Bond Acceptors ≤ 10	37

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3R,5R,6S)-5-amino-2-(aminomethyl)-6-[(1S,3S,4R)-4,6-diamino-2-[(2R,4R,5S)-4-[(3R,4R,6S)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-5-[2-[2-[2-[2-[[(3R,6R)-4-amino-6-[(1R,3R,4S)-4,6-diamino-3-[(2S,3R,5R)-3-amino-6-(aminomethyl)-5-hydroxyoxan-2-yl]oxy-2-hydroxycyclohexyl]oxy-3,5-dihydroxyoxan-2-yl]methylsulfanyl]ethoxy]ethyldisulfanyl]ethoxy]ethylsulfanylmethyl]-3-hydroxyoxolan-2-yl]oxy-3-hydroxycyclohexyl]oxyoxane-3,4-diol?

The IUPAC name of (3R,5R,6S)-5-amino-2-(aminomethyl)-6-[(1S,3S,4R)-4,6-diamino-2-[(2R,4R,5S)-4-[(3R,4R,6S)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-5-[2-[2-[2-[2-[[(3R,6R)-4-amino-6-[(1R,3R,4S)-4,6-diamino-3-[(2S,3R,5R)-3-amino-6-(aminomethyl)-5-hydroxyoxan-2-yl]oxy-2-hydroxycyclohexyl]oxy-3,5-dihydroxyoxan-2-yl]methylsulfanyl]ethoxy]ethyldisulfanyl]ethoxy]ethylsulfanylmethyl]-3-hydroxyoxolan-2-yl]oxy-3-hydroxycyclohexyl]oxyoxane-3,4-diol (CID 58372992) is (3R,5R,6S)-5-amino-2-(aminomethyl)-6-[(1S,3S,4R)-4,6-diamino-2-[(2R,4R,5S)-4-[(3R,4R,6S)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-5-[2-[2-[2-[2-[[(3R,6R)-4-amino-6-[(1R,3R,4S)-4,6-diamino-3-[(2S,3R,5R)-3-amino-6-(aminomethyl)-5-hydroxyoxan-2-yl]oxy-2-hydroxycyclohexyl]oxy-3,5-dihydroxyoxan-2-yl]methylsulfanyl]ethoxy]ethyldisulfanyl]ethoxy]ethylsulfanylmethyl]-3-hydroxyoxolan-2-yl]oxy-3-hydroxycyclohexyl]oxyoxane-3,4-diol.

What is the SMILES notation for (3R,5R,6S)-5-amino-2-(aminomethyl)-6-[(1S,3S,4R)-4,6-diamino-2-[(2R,4R,5S)-4-[(3R,4R,6S)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-5-[2-[2-[2-[2-[[(3R,6R)-4-amino-6-[(1R,3R,4S)-4,6-diamino-3-[(2S,3R,5R)-3-amino-6-(aminomethyl)-5-hydroxyoxan-2-yl]oxy-2-hydroxycyclohexyl]oxy-3,5-dihydroxyoxan-2-yl]methylsulfanyl]ethoxy]ethyldisulfanyl]ethoxy]ethylsulfanylmethyl]-3-hydroxyoxolan-2-yl]oxy-3-hydroxycyclohexyl]oxyoxane-3,4-diol?

The canonical SMILES for (3R,5R,6S)-5-amino-2-(aminomethyl)-6-[(1S,3S,4R)-4,6-diamino-2-[(2R,4R,5S)-4-[(3R,4R,6S)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-5-[2-[2-[2-[2-[[(3R,6R)-4-amino-6-[(1R,3R,4S)-4,6-diamino-3-[(2S,3R,5R)-3-amino-6-(aminomethyl)-5-hydroxyoxan-2-yl]oxy-2-hydroxycyclohexyl]oxy-3,5-dihydroxyoxan-2-yl]methylsulfanyl]ethoxy]ethyldisulfanyl]ethoxy]ethylsulfanylmethyl]-3-hydroxyoxolan-2-yl]oxy-3-hydroxycyclohexyl]oxyoxane-3,4-diol is NCC1O[C@@H](O[C@H]2C(N)C[C@@H](N)[C@H](O)C2O[C@@H]2O[C@H](CSCCOCCSSCCOCCSCC3O[C@@H](O[C@@H]4C(N)C[C@H](N)[C@@H](O[C@@H]5OC(CN)[C@H](O)C[C@H]5N)C4O)C(O)C(N)[C@H]3O)[C@H](OC3O[C@@H](CN)C(O)[C@H](O)[C@H]3N)C2O)[C@H](N)C(O)[C@H]1O.

What is the InChIKey of (3R,5R,6S)-5-amino-2-(aminomethyl)-6-[(1S,3S,4R)-4,6-diamino-2-[(2R,4R,5S)-4-[(3R,4R,6S)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-5-[2-[2-[2-[2-[[(3R,6R)-4-amino-6-[(1R,3R,4S)-4,6-diamino-3-[(2S,3R,5R)-3-amino-6-(aminomethyl)-5-hydroxyoxan-2-yl]oxy-2-hydroxycyclohexyl]oxy-3,5-dihydroxyoxan-2-yl]methylsulfanyl]ethoxy]ethyldisulfanyl]ethoxy]ethylsulfanylmethyl]-3-hydroxyoxolan-2-yl]oxy-3-hydroxycyclohexyl]oxyoxane-3,4-diol?

The InChIKey is XIANNABTLWJMAC-PDTQBJKGSA-N. The full InChI is InChI=1S/C49H97N11O22S4/c50-12-23-22(61)11-21(57)45(73-23)78-40-18(54)10-19(55)41(38(40)69)79-48-37(68)28(58)32(63)26(76-48)15-83-5-1-71-3-7-85-86-8-4-72-2-6-84-16-27-43(81-47-30(60)36(67)34(65)25(14-52)75-47)39(70)49(77-27)82-44-31(62)17(53)9-20(56)42(44)80-46-29(59)35(66)33(64)24(13-51)74-46/h17-49,61-70H,1-16,50-60H2/t17-,18+,19?,20?,21-,22-,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+/m1/s1.

What are the key properties of (3R,5R,6S)-5-amino-2-(aminomethyl)-6-[(1S,3S,4R)-4,6-diamino-2-[(2R,4R,5S)-4-[(3R,4R,6S)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-5-[2-[2-[2-[2-[[(3R,6R)-4-amino-6-[(1R,3R,4S)-4,6-diamino-3-[(2S,3R,5R)-3-amino-6-(aminomethyl)-5-hydroxyoxan-2-yl]oxy-2-hydroxycyclohexyl]oxy-3,5-dihydroxyoxan-2-yl]methylsulfanyl]ethoxy]ethyldisulfanyl]ethoxy]ethylsulfanylmethyl]-3-hydroxyoxolan-2-yl]oxy-3-hydroxycyclohexyl]oxyoxane-3,4-diol?

(3R,5R,6S)-5-amino-2-(aminomethyl)-6-[(1S,3S,4R)-4,6-diamino-2-[(2R,4R,5S)-4-[(3R,4R,6S)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-5-[2-[2-[2-[2-[[(3R,6R)-4-amino-6-[(1R,3R,4S)-4,6-diamino-3-[(2S,3R,5R)-3-amino-6-(aminomethyl)-5-hydroxyoxan-2-yl]oxy-2-hydroxycyclohexyl]oxy-3,5-dihydroxyoxan-2-yl]methylsulfanyl]ethoxy]ethyldisulfanyl]ethoxy]ethylsulfanylmethyl]-3-hydroxyoxolan-2-yl]oxy-3-hydroxycyclohexyl]oxyoxane-3,4-diol has a molecular weight of 1320.64 g/mol, XLogP of -11.28, 30 rotatable bonds, 21 hydrogen bond donors, and 37 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,5R,6S)-5-amino-2-(aminomethyl)-6-[(1S,3S,4R)-4,6-diamino-2-[(2R,4R,5S)-4-[(3R,4R,6S)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-5-[2-[2-[2-[2-[[(3R,6R)-4-amino-6-[(1R,3R,4S)-4,6-diamino-3-[(2S,3R,5R)-3-amino-6-(aminomethyl)-5-hydroxyoxan-2-yl]oxy-2-hydroxycyclohexyl]oxy-3,5-dihydroxyoxan-2-yl]methylsulfanyl]ethoxy]ethyldisulfanyl]ethoxy]ethylsulfanylmethyl]-3-hydroxyoxolan-2-yl]oxy-3-hydroxycyclohexyl]oxyoxane-3,4-diol is sourced from PubChem (CID 58372992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).