[(3R,4R,6S,8S,9S,12S,16S,20S)-6-[3,4-dihydroxy-5-(2-pyridin-3-ylethoxy)phenyl]-23-hydroxy-16-[(N'-methylcarbamimidoyl)amino]spiro[5,21-dioxa-13,14-dithiapentacyclo[20.3.1.116,20.03,12.04,9]heptacosa-1(26),22,24-triene-15,1'-cyclohexane]-8-yl] acetate

About [(3R,4R,6S,8S,9S,12S,16S,20S)-6-[3,4-dihydroxy-5-(2-pyridin-3-ylethoxy)phenyl]-23-hydroxy-16-[(N'-methylcarbamimidoyl)amino]spiro[5,21-dioxa-13,14-dithiapentacyclo[20.3.1.116,20.03,12.04,9]heptacosa-1(26),22,24-triene-15,1'-cyclohexane]-8-yl] acetate

[(3R,4R,6S,8S,9S,12S,16S,20S)-6-[3,4-dihydroxy-5-(2-pyridin-3-ylethoxy)phenyl]-23-hydroxy-16-[(N'-methylcarbamimidoyl)amino]spiro[5,21-dioxa-13,14-dithiapentacyclo[20.3.1.116,20.03,12.04,9]heptacosa-1(26),22,24-triene-15,1'-cyclohexane]-8-yl] acetate (PubChem CID 162944091) has the molecular formula C45H58N4O8S2 and a molecular weight of 847.11 g/mol. Its IUPAC name is [(3R,4R,6S,8S,9S,12S,16S,20S)-6-[3,4-dihydroxy-5-(2-pyridin-3-ylethoxy)phenyl]-23-hydroxy-16-[(N'-methylcarbamimidoyl)amino]spiro[5,21-dioxa-13,14-dithiapentacyclo[20.3.1.116,20.03,12.04,9]heptacosa-1(26),22,24-triene-15,1'-cyclohexane]-8-yl] acetate.

Molecular Properties

Compound Name	[(3R,4R,6S,8S,9S,12S,16S,20S)-6-[3,4-dihydroxy-5-(2-pyridin-3-ylethoxy)phenyl]-23-hydroxy-16-[(N'-methylcarbamimidoyl)amino]spiro[5,21-dioxa-13,14-dithiapentacyclo[20.3.1.116,20.03,12.04,9]heptacosa-1(26),22,24-triene-15,1'-cyclohexane]-8-yl] acetate
PubChem CID	162944091
Molecular Formula	C45H58N4O8S2
Molecular Weight	847.11 g/mol
Exact Mass	846.37
IUPAC Name	[(3R,4R,6S,8S,9S,12S,16S,20S)-6-[3,4-dihydroxy-5-(2-pyridin-3-ylethoxy)phenyl]-23-hydroxy-16-[(N'-methylcarbamimidoyl)amino]spiro[5,21-dioxa-13,14-dithiapentacyclo[20.3.1.116,20.03,12.04,9]heptacosa-1(26),22,24-triene-15,1'-cyclohexane]-8-yl] acetate
SMILES	C/N=C(\N)N[C@@]12CCC[C@@H](C1)Oc1cc(ccc1O)C[C@@H]1[C@@H]3O[C@H](c4cc(O)c(O)c(OCCc5cccnc5)c4)C[C@H](OC(C)=O)[C@@H]3CC[C@@H]1SSC21CCCCC1
InChI	InChI=1S/C45H58N4O8S2/c1-27(50)55-37-24-36(30-22-35(52)41(53)39(23-30)54-19-14-28-8-7-18-48-26-28)57-42-32(37)11-13-40-33(42)20-29-10-12-34(51)38(21-29)56-31-9-6-15-44(25-31,49-43(46)47-2)45(59-58-40)16-4-3-5-17-45/h7-8,10,12,18,21-23,26,31-33,36-37,40,42,51-53H,3-6,9,11,13-17,19-20,24-25H2,1-2H3,(H3,46,47,49)/t31-,32-,33-,36-,37-,40-,42+,44-/m0/s1
InChIKey	FZZRIEDNTMQDOE-OPJIGZRCSA-N
XLogP	7.91
TPSA	177.98 Å²
H-Bond Donors	5
H-Bond Acceptors	12
Rotatable Bonds	7
Heavy Atoms	59
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	847.11
LogP ≤ 5	7.91
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of [(3R,4R,6S,8S,9S,12S,16S,20S)-6-[3,4-dihydroxy-5-(2-pyridin-3-ylethoxy)phenyl]-23-hydroxy-16-[(N'-methylcarbamimidoyl)amino]spiro[5,21-dioxa-13,14-dithiapentacyclo[20.3.1.116,20.03,12.04,9]heptacosa-1(26),22,24-triene-15,1'-cyclohexane]-8-yl] acetate?

The IUPAC name of [(3R,4R,6S,8S,9S,12S,16S,20S)-6-[3,4-dihydroxy-5-(2-pyridin-3-ylethoxy)phenyl]-23-hydroxy-16-[(N'-methylcarbamimidoyl)amino]spiro[5,21-dioxa-13,14-dithiapentacyclo[20.3.1.116,20.03,12.04,9]heptacosa-1(26),22,24-triene-15,1'-cyclohexane]-8-yl] acetate (CID 162944091) is [(3R,4R,6S,8S,9S,12S,16S,20S)-6-[3,4-dihydroxy-5-(2-pyridin-3-ylethoxy)phenyl]-23-hydroxy-16-[(N'-methylcarbamimidoyl)amino]spiro[5,21-dioxa-13,14-dithiapentacyclo[20.3.1.116,20.03,12.04,9]heptacosa-1(26),22,24-triene-15,1'-cyclohexane]-8-yl] acetate.

What is the SMILES notation for [(3R,4R,6S,8S,9S,12S,16S,20S)-6-[3,4-dihydroxy-5-(2-pyridin-3-ylethoxy)phenyl]-23-hydroxy-16-[(N'-methylcarbamimidoyl)amino]spiro[5,21-dioxa-13,14-dithiapentacyclo[20.3.1.116,20.03,12.04,9]heptacosa-1(26),22,24-triene-15,1'-cyclohexane]-8-yl] acetate?

The canonical SMILES for [(3R,4R,6S,8S,9S,12S,16S,20S)-6-[3,4-dihydroxy-5-(2-pyridin-3-ylethoxy)phenyl]-23-hydroxy-16-[(N'-methylcarbamimidoyl)amino]spiro[5,21-dioxa-13,14-dithiapentacyclo[20.3.1.116,20.03,12.04,9]heptacosa-1(26),22,24-triene-15,1'-cyclohexane]-8-yl] acetate is C/N=C(\N)N[C@@]12CCC[C@@H](C1)Oc1cc(ccc1O)C[C@@H]1[C@@H]3O[C@H](c4cc(O)c(O)c(OCCc5cccnc5)c4)C[C@H](OC(C)=O)[C@@H]3CC[C@@H]1SSC21CCCCC1.

What is the InChIKey of [(3R,4R,6S,8S,9S,12S,16S,20S)-6-[3,4-dihydroxy-5-(2-pyridin-3-ylethoxy)phenyl]-23-hydroxy-16-[(N'-methylcarbamimidoyl)amino]spiro[5,21-dioxa-13,14-dithiapentacyclo[20.3.1.116,20.03,12.04,9]heptacosa-1(26),22,24-triene-15,1'-cyclohexane]-8-yl] acetate?

The InChIKey is FZZRIEDNTMQDOE-OPJIGZRCSA-N. The full InChI is InChI=1S/C45H58N4O8S2/c1-27(50)55-37-24-36(30-22-35(52)41(53)39(23-30)54-19-14-28-8-7-18-48-26-28)57-42-32(37)11-13-40-33(42)20-29-10-12-34(51)38(21-29)56-31-9-6-15-44(25-31,49-43(46)47-2)45(59-58-40)16-4-3-5-17-45/h7-8,10,12,18,21-23,26,31-33,36-37,40,42,51-53H,3-6,9,11,13-17,19-20,24-25H2,1-2H3,(H3,46,47,49)/t31-,32-,33-,36-,37-,40-,42+,44-/m0/s1.

What are the key properties of [(3R,4R,6S,8S,9S,12S,16S,20S)-6-[3,4-dihydroxy-5-(2-pyridin-3-ylethoxy)phenyl]-23-hydroxy-16-[(N'-methylcarbamimidoyl)amino]spiro[5,21-dioxa-13,14-dithiapentacyclo[20.3.1.116,20.03,12.04,9]heptacosa-1(26),22,24-triene-15,1'-cyclohexane]-8-yl] acetate?

Where does this data come from?

All data for [(3R,4R,6S,8S,9S,12S,16S,20S)-6-[3,4-dihydroxy-5-(2-pyridin-3-ylethoxy)phenyl]-23-hydroxy-16-[(N'-methylcarbamimidoyl)amino]spiro[5,21-dioxa-13,14-dithiapentacyclo[20.3.1.116,20.03,12.04,9]heptacosa-1(26),22,24-triene-15,1'-cyclohexane]-8-yl] acetate is sourced from PubChem (CID 162944091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).