5-[(2S)-1,5-dihydroxypentan-2-yl]oxy-3,7-dihydroxy-2-[(13R)-4-hydroxy-13-(methylamino)-5-(2-methylpropyl)-10,11-dithiatricyclo[12.3.1.03,8]octadeca-1(18),3,5,7,14,16-hexaen-7-yl]chromen-4-one

C35H41NO8S2 — CID 162793385

IUPAC5-[(2S)-1,5-dihydroxypentan-2-yl]oxy-3,7-dihydroxy-2-[(13R)-4-hydroxy-13-(methylamino)-5-(2-methylpropyl)-10,11-dithiatricyclo[12.3.1.03,8]octadeca-1(18),3,5,7,14,16-hexaen-7-yl]chromen-4-one
SMILESCN[C@H]1CSSCc2c(-c3oc4cc(O)cc(O[C@H](CO)CCCO)c4c(=O)c3O)cc(CC(C)C)c(O)c2Cc2cccc1c2
InChIInChI=1S/C35H41NO8S2/c1-19(2)10-22-13-26(27-17-45-46-18-28(36-3)21-7-4-6-20(11-21)12-25(27)32(22)40)35-34(42)33(41)31-29(14-23(39)15-30(31)44-35)43-24(16-38)8-5-9-37/h4,6-7,11,13-15,19,24,28,36-40,42H,5,8-10,12,16-18H2,1-3H3/t24-,28-/m0/s1
InChIKeyRDNCMVJIUPPESB-CUBQBAPOSA-N
MW667.85 g/mol
LogP6.03
Rot. Bonds10

About 5-[(2S)-1,5-dihydroxypentan-2-yl]oxy-3,7-dihydroxy-2-[(13R)-4-hydroxy-13-(methylamino)-5-(2-methylpropyl)-10,11-dithiatricyclo[12.3.1.03,8]octadeca-1(18),3,5,7,14,16-hexaen-7-yl]chromen-4-one

5-[(2S)-1,5-dihydroxypentan-2-yl]oxy-3,7-dihydroxy-2-[(13R)-4-hydroxy-13-(methylamino)-5-(2-methylpropyl)-10,11-dithiatricyclo[12.3.1.03,8]octadeca-1(18),3,5,7,14,16-hexaen-7-yl]chromen-4-one (PubChem CID 162793385) has the molecular formula C35H41NO8S2 and a molecular weight of 667.85 g/mol. Its IUPAC name is 5-[(2S)-1,5-dihydroxypentan-2-yl]oxy-3,7-dihydroxy-2-[(13R)-4-hydroxy-13-(methylamino)-5-(2-methylpropyl)-10,11-dithiatricyclo[12.3.1.03,8]octadeca-1(18),3,5,7,14,16-hexaen-7-yl]chromen-4-one.

Molecular Properties

Compound Name5-[(2S)-1,5-dihydroxypentan-2-yl]oxy-3,7-dihydroxy-2-[(13R)-4-hydroxy-13-(methylamino)-5-(2-methylpropyl)-10,11-dithiatricyclo[12.3.1.03,8]octadeca-1(18),3,5,7,14,16-hexaen-7-yl]chromen-4-one
PubChem CID162793385
Molecular FormulaC35H41NO8S2
Molecular Weight667.85 g/mol
Exact Mass667.23
IUPAC Name5-[(2S)-1,5-dihydroxypentan-2-yl]oxy-3,7-dihydroxy-2-[(13R)-4-hydroxy-13-(methylamino)-5-(2-methylpropyl)-10,11-dithiatricyclo[12.3.1.03,8]octadeca-1(18),3,5,7,14,16-hexaen-7-yl]chromen-4-one
SMILESCN[C@H]1CSSCc2c(-c3oc4cc(O)cc(O[C@H](CO)CCCO)c4c(=O)c3O)cc(CC(C)C)c(O)c2Cc2cccc1c2
InChIInChI=1S/C35H41NO8S2/c1-19(2)10-22-13-26(27-17-45-46-18-28(36-3)21-7-4-6-20(11-21)12-25(27)32(22)40)35-34(42)33(41)31-29(14-23(39)15-30(31)44-35)43-24(16-38)8-5-9-37/h4,6-7,11,13-15,19,24,28,36-40,42H,5,8-10,12,16-18H2,1-3H3/t24-,28-/m0/s1
InChIKeyRDNCMVJIUPPESB-CUBQBAPOSA-N
XLogP6.03
TPSA152.62 Ų
H-Bond Donors6
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500667.85
LogP ≤ 56.03
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 5-[(2S)-1,5-dihydroxypentan-2-yl]oxy-3,7-dihydroxy-2-[(13R)-4-hydroxy-13-(methylamino)-5-(2-methylpropyl)-10,11-dithiatricyclo[12.3.1.03,8]octadeca-1(18),3,5,7,14,16-hexaen-7-yl]chromen-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[(2S)-1,5-dihydroxypentan-2-yl]oxy-3,7-dihydroxy-2-[(13R)-4-hydroxy-13-(methylamino)-5-(2-methylpropyl)-10,11-dithiatricyclo[12.3.1.03,8]octadeca-1(18),3,5,7,14,16-hexaen-7-yl]chromen-4-one?
The IUPAC name of 5-[(2S)-1,5-dihydroxypentan-2-yl]oxy-3,7-dihydroxy-2-[(13R)-4-hydroxy-13-(methylamino)-5-(2-methylpropyl)-10,11-dithiatricyclo[12.3.1.03,8]octadeca-1(18),3,5,7,14,16-hexaen-7-yl]chromen-4-one (CID 162793385) is 5-[(2S)-1,5-dihydroxypentan-2-yl]oxy-3,7-dihydroxy-2-[(13R)-4-hydroxy-13-(methylamino)-5-(2-methylpropyl)-10,11-dithiatricyclo[12.3.1.03,8]octadeca-1(18),3,5,7,14,16-hexaen-7-yl]chromen-4-one.
What is the SMILES notation for 5-[(2S)-1,5-dihydroxypentan-2-yl]oxy-3,7-dihydroxy-2-[(13R)-4-hydroxy-13-(methylamino)-5-(2-methylpropyl)-10,11-dithiatricyclo[12.3.1.03,8]octadeca-1(18),3,5,7,14,16-hexaen-7-yl]chromen-4-one?
The canonical SMILES for 5-[(2S)-1,5-dihydroxypentan-2-yl]oxy-3,7-dihydroxy-2-[(13R)-4-hydroxy-13-(methylamino)-5-(2-methylpropyl)-10,11-dithiatricyclo[12.3.1.03,8]octadeca-1(18),3,5,7,14,16-hexaen-7-yl]chromen-4-one is CN[C@H]1CSSCc2c(-c3oc4cc(O)cc(O[C@H](CO)CCCO)c4c(=O)c3O)cc(CC(C)C)c(O)c2Cc2cccc1c2.
What is the InChIKey of 5-[(2S)-1,5-dihydroxypentan-2-yl]oxy-3,7-dihydroxy-2-[(13R)-4-hydroxy-13-(methylamino)-5-(2-methylpropyl)-10,11-dithiatricyclo[12.3.1.03,8]octadeca-1(18),3,5,7,14,16-hexaen-7-yl]chromen-4-one?
The InChIKey is RDNCMVJIUPPESB-CUBQBAPOSA-N. The full InChI is InChI=1S/C35H41NO8S2/c1-19(2)10-22-13-26(27-17-45-46-18-28(36-3)21-7-4-6-20(11-21)12-25(27)32(22)40)35-34(42)33(41)31-29(14-23(39)15-30(31)44-35)43-24(16-38)8-5-9-37/h4,6-7,11,13-15,19,24,28,36-40,42H,5,8-10,12,16-18H2,1-3H3/t24-,28-/m0/s1.
What are the key properties of 5-[(2S)-1,5-dihydroxypentan-2-yl]oxy-3,7-dihydroxy-2-[(13R)-4-hydroxy-13-(methylamino)-5-(2-methylpropyl)-10,11-dithiatricyclo[12.3.1.03,8]octadeca-1(18),3,5,7,14,16-hexaen-7-yl]chromen-4-one?
5-[(2S)-1,5-dihydroxypentan-2-yl]oxy-3,7-dihydroxy-2-[(13R)-4-hydroxy-13-(methylamino)-5-(2-methylpropyl)-10,11-dithiatricyclo[12.3.1.03,8]octadeca-1(18),3,5,7,14,16-hexaen-7-yl]chromen-4-one has a molecular weight of 667.85 g/mol, XLogP of 6.03, 10 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2S)-1,5-dihydroxypentan-2-yl]oxy-3,7-dihydroxy-2-[(13R)-4-hydroxy-13-(methylamino)-5-(2-methylpropyl)-10,11-dithiatricyclo[12.3.1.03,8]octadeca-1(18),3,5,7,14,16-hexaen-7-yl]chromen-4-one is sourced from PubChem (CID 162793385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).