Strept-omycin

C21H39N7O12 — CID 5297

IUPAC2-[3-(diaminomethylideneamino)-4-[3-[4,5-dihydroxy-6-(hydroxymethyl)-3-(methylamino)oxan-2-yl]oxy-4-formyl-4-hydroxy-5-methyloxolan-2-yl]oxy-2,5,6-trihydroxycyclohexyl]guanidine
SMILESCC1C(C(C(O1)OC2C(C(C(C(C2O)O)N=C(N)N)O)N=C(N)N)OC3C(C(C(C(O3)CO)O)O)NC)(C=O)O
InChIInChI=1S/C21H39N7O12/c1-5-21(36,4-30)16(40-17-9(26-2)13(34)10(31)6(3-29)38-17)18(37-5)39-15-8(28-20(24)25)11(32)7(27-19(22)23)12(33)14(15)35/h4-18,26,29,31-36H,3H2,1-2H3,(H4,22,23,27)(H4,24,25,28)
InChIKeyUCSJYZPVAKXKNQ-UHFFFAOYSA-N
MW581.60 g/mol
LogP-8.00
Rot. Bonds9

About Strept-omycin

Strept-omycin (PubChem CID 5297) has the molecular formula C21H39N7O12 and a molecular weight of 581.60 g/mol. Its IUPAC name is 2-[3-(diaminomethylideneamino)-4-[3-[4,5-dihydroxy-6-(hydroxymethyl)-3-(methylamino)oxan-2-yl]oxy-4-formyl-4-hydroxy-5-methyloxolan-2-yl]oxy-2,5,6-trihydroxycyclohexyl]guanidine.

Molecular Properties

Compound NameStrept-omycin
PubChem CID5297
Molecular FormulaC21H39N7O12
Molecular Weight581.60 g/mol
Exact Mass581.27
IUPAC Name2-[3-(diaminomethylideneamino)-4-[3-[4,5-dihydroxy-6-(hydroxymethyl)-3-(methylamino)oxan-2-yl]oxy-4-formyl-4-hydroxy-5-methyloxolan-2-yl]oxy-2,5,6-trihydroxycyclohexyl]guanidine
SMILESCC1C(C(C(O1)OC2C(C(C(C(C2O)O)N=C(N)N)O)N=C(N)N)OC3C(C(C(C(O3)CO)O)O)NC)(C=O)O
InChIInChI=1S/C21H39N7O12/c1-5-21(36,4-30)16(40-17-9(26-2)13(34)10(31)6(3-29)38-17)18(37-5)39-15-8(28-20(24)25)11(32)7(27-19(22)23)12(33)14(15)35/h4-18,26,29,31-36H,3H2,1-2H3,(H4,22,23,27)(H4,24,25,28)
InChIKeyUCSJYZPVAKXKNQ-UHFFFAOYSA-N
XLogP-8.00
TPSA336.00 Ų
H-Bond Donors12
H-Bond Acceptors15
Rotatable Bonds9
Heavy Atoms40
Complexity940

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500581.60
LogP ≤ 5-8.00
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

Streptomycin
CID 19649
Streptomycin Sulfate
CID 19648
Dihydrostreptomycin
CID 439369
2,4-Diguanidino-3,5,6-trihydroxycyclohexyl 5-deoxy-2-O-(2-deoxy-2-methylamino-alpha-glucopyranosyl)-3-formylpentofuranoside
CID 176517432
Bluensomycin
CID 20055290
Streptomycin B
CID 76971547
O-2-Deoxy-2-(methylamino)-alpha-L-glucopyranosyl-(1->2)-O-3-C-formyl-alpha-L-lyxofuranosyl-(1->4)-N1,N3-bis(aminoiminomethyl)-D-streptamine
CID 23267
N-[(1R,2R,3S,4R,5R,6S)-3-carbamimidamido-4-{[(2R,3R,4R,5S)-3-{[(2S,3S,4S,5R,6S)-4,5-dihydroxy-6-(hydroxymethyl)-3-(methylamino)oxan-2-yl]oxy}-4-formyl-4-hydroxy-5-methyloxolan-2-yl]oxy}-2,5,6-trihydroxycyclohexyl]guanidine
CID 176519357
CID 6602480
CID 6602480
1,1'-((1S,2S,3R,4S,5S,6R)-4-(((2R,3R,4R,5S)-3-(((2S,3S,4S,5R,6S)-4,5-Dihydroxy-6-(hydroxymethyl)-3-(methylamino)tetrahydro-2H-pyran-2-yl)oxy)-4-formyl-4-hydroxy-5-methyltetrahydrofuran-2-yl)oxy)-2,5,6-trihydroxycyclohexane-1,3-diyl)diguanidine
CID 6602485
D-scyllo-Inositol, O-2-deoxy-2-(methylamino)-alpha-L-glucopyranosyl-(1.fwdarw.2)-O-5-deoxy-3-C-(hydroxymethyl)-alpha-L-lyxofuranosyl-(1.fwdarw.2)-1-[(aminoiminomethyl)amino]-1-deoxy-, 5-carbamate
CID 65603
Dihydrostreptomycin 6-phosphate
CID 439445

Frequently Asked Questions

What is the IUPAC name of Strept-omycin?
The IUPAC name of Strept-omycin (CID 5297) is 2-[3-(diaminomethylideneamino)-4-[3-[4,5-dihydroxy-6-(hydroxymethyl)-3-(methylamino)oxan-2-yl]oxy-4-formyl-4-hydroxy-5-methyloxolan-2-yl]oxy-2,5,6-trihydroxycyclohexyl]guanidine.
What is the SMILES notation for Strept-omycin?
The canonical SMILES for Strept-omycin is CC1C(C(C(O1)OC2C(C(C(C(C2O)O)N=C(N)N)O)N=C(N)N)OC3C(C(C(C(O3)CO)O)O)NC)(C=O)O.
What is the InChIKey of Strept-omycin?
The InChIKey is UCSJYZPVAKXKNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H39N7O12/c1-5-21(36,4-30)16(40-17-9(26-2)13(34)10(31)6(3-29)38-17)18(37-5)39-15-8(28-20(24)25)11(32)7(27-19(22)23)12(33)14(15)35/h4-18,26,29,31-36H,3H2,1-2H3,(H4,22,23,27)(H4,24,25,28).
What are the key properties of Strept-omycin?
Strept-omycin has a molecular weight of 581.60 g/mol, XLogP of -8.00, 9 rotatable bonds, 12 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for Strept-omycin is sourced from PubChem (CID 5297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).