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

C40H49NO8S2 — CID 163005556

IUPAC2-[(13R)-13-(cyclohexylamino)-4-hydroxy-5-(2-methylpropyl)-10,11-dithiatricyclo[12.3.1.03,8]octadeca-1(18),3,5,7,14,16-hexaen-7-yl]-5-[(2S)-1,5-dihydroxypentan-2-yl]oxy-3,7-dihydroxychromen-4-one
SMILESCC(C)Cc1cc(-c2oc3cc(O)cc(O[C@H](CO)CCCO)c3c(=O)c2O)c2c(c1O)Cc1cccc(c1)[C@@H](NC1CCCCC1)CSSC2
InChIInChI=1S/C40H49NO8S2/c1-23(2)14-26-17-31(40-39(47)38(46)36-34(18-28(44)19-35(36)49-40)48-29(20-43)12-7-13-42)32-21-50-51-22-33(41-27-10-4-3-5-11-27)25-9-6-8-24(15-25)16-30(32)37(26)45/h6,8-9,15,17-19,23,27,29,33,41-45,47H,3-5,7,10-14,16,20-22H2,1-2H3/t29-,33-/m0/s1
InChIKeyNZSVPOHVCYIHDN-ZQAZVOLISA-N
MW735.96 g/mol
LogP7.74
Rot. Bonds11

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

2-[(13R)-13-(cyclohexylamino)-4-hydroxy-5-(2-methylpropyl)-10,11-dithiatricyclo[12.3.1.03,8]octadeca-1(18),3,5,7,14,16-hexaen-7-yl]-5-[(2S)-1,5-dihydroxypentan-2-yl]oxy-3,7-dihydroxychromen-4-one (PubChem CID 163005556) has the molecular formula C40H49NO8S2 and a molecular weight of 735.96 g/mol. Its IUPAC name is 2-[(13R)-13-(cyclohexylamino)-4-hydroxy-5-(2-methylpropyl)-10,11-dithiatricyclo[12.3.1.03,8]octadeca-1(18),3,5,7,14,16-hexaen-7-yl]-5-[(2S)-1,5-dihydroxypentan-2-yl]oxy-3,7-dihydroxychromen-4-one.

Molecular Properties

Compound Name2-[(13R)-13-(cyclohexylamino)-4-hydroxy-5-(2-methylpropyl)-10,11-dithiatricyclo[12.3.1.03,8]octadeca-1(18),3,5,7,14,16-hexaen-7-yl]-5-[(2S)-1,5-dihydroxypentan-2-yl]oxy-3,7-dihydroxychromen-4-one
PubChem CID163005556
Molecular FormulaC40H49NO8S2
Molecular Weight735.96 g/mol
Exact Mass735.29
IUPAC Name2-[(13R)-13-(cyclohexylamino)-4-hydroxy-5-(2-methylpropyl)-10,11-dithiatricyclo[12.3.1.03,8]octadeca-1(18),3,5,7,14,16-hexaen-7-yl]-5-[(2S)-1,5-dihydroxypentan-2-yl]oxy-3,7-dihydroxychromen-4-one
SMILESCC(C)Cc1cc(-c2oc3cc(O)cc(O[C@H](CO)CCCO)c3c(=O)c2O)c2c(c1O)Cc1cccc(c1)[C@@H](NC1CCCCC1)CSSC2
InChIInChI=1S/C40H49NO8S2/c1-23(2)14-26-17-31(40-39(47)38(46)36-34(18-28(44)19-35(36)49-40)48-29(20-43)12-7-13-42)32-21-50-51-22-33(41-27-10-4-3-5-11-27)25-9-6-8-24(15-25)16-30(32)37(26)45/h6,8-9,15,17-19,23,27,29,33,41-45,47H,3-5,7,10-14,16,20-22H2,1-2H3/t29-,33-/m0/s1
InChIKeyNZSVPOHVCYIHDN-ZQAZVOLISA-N
XLogP7.74
TPSA152.62 Ų
H-Bond Donors6
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms51
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500735.96
LogP ≤ 57.74
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(13R)-13-(cyclohexylamino)-4-hydroxy-5-(2-methylpropyl)-10,11-dithiatricyclo[12.3.1.03,8]octadeca-1(18),3,5,7,14,16-hexaen-7-yl]-5-[(2S)-1,5-dihydroxypentan-2-yl]oxy-3,7-dihydroxychromen-4-one?
The IUPAC name of 2-[(13R)-13-(cyclohexylamino)-4-hydroxy-5-(2-methylpropyl)-10,11-dithiatricyclo[12.3.1.03,8]octadeca-1(18),3,5,7,14,16-hexaen-7-yl]-5-[(2S)-1,5-dihydroxypentan-2-yl]oxy-3,7-dihydroxychromen-4-one (CID 163005556) is 2-[(13R)-13-(cyclohexylamino)-4-hydroxy-5-(2-methylpropyl)-10,11-dithiatricyclo[12.3.1.03,8]octadeca-1(18),3,5,7,14,16-hexaen-7-yl]-5-[(2S)-1,5-dihydroxypentan-2-yl]oxy-3,7-dihydroxychromen-4-one.
What is the SMILES notation for 2-[(13R)-13-(cyclohexylamino)-4-hydroxy-5-(2-methylpropyl)-10,11-dithiatricyclo[12.3.1.03,8]octadeca-1(18),3,5,7,14,16-hexaen-7-yl]-5-[(2S)-1,5-dihydroxypentan-2-yl]oxy-3,7-dihydroxychromen-4-one?
The canonical SMILES for 2-[(13R)-13-(cyclohexylamino)-4-hydroxy-5-(2-methylpropyl)-10,11-dithiatricyclo[12.3.1.03,8]octadeca-1(18),3,5,7,14,16-hexaen-7-yl]-5-[(2S)-1,5-dihydroxypentan-2-yl]oxy-3,7-dihydroxychromen-4-one is CC(C)Cc1cc(-c2oc3cc(O)cc(O[C@H](CO)CCCO)c3c(=O)c2O)c2c(c1O)Cc1cccc(c1)[C@@H](NC1CCCCC1)CSSC2.
What is the InChIKey of 2-[(13R)-13-(cyclohexylamino)-4-hydroxy-5-(2-methylpropyl)-10,11-dithiatricyclo[12.3.1.03,8]octadeca-1(18),3,5,7,14,16-hexaen-7-yl]-5-[(2S)-1,5-dihydroxypentan-2-yl]oxy-3,7-dihydroxychromen-4-one?
The InChIKey is NZSVPOHVCYIHDN-ZQAZVOLISA-N. The full InChI is InChI=1S/C40H49NO8S2/c1-23(2)14-26-17-31(40-39(47)38(46)36-34(18-28(44)19-35(36)49-40)48-29(20-43)12-7-13-42)32-21-50-51-22-33(41-27-10-4-3-5-11-27)25-9-6-8-24(15-25)16-30(32)37(26)45/h6,8-9,15,17-19,23,27,29,33,41-45,47H,3-5,7,10-14,16,20-22H2,1-2H3/t29-,33-/m0/s1.
What are the key properties of 2-[(13R)-13-(cyclohexylamino)-4-hydroxy-5-(2-methylpropyl)-10,11-dithiatricyclo[12.3.1.03,8]octadeca-1(18),3,5,7,14,16-hexaen-7-yl]-5-[(2S)-1,5-dihydroxypentan-2-yl]oxy-3,7-dihydroxychromen-4-one?
2-[(13R)-13-(cyclohexylamino)-4-hydroxy-5-(2-methylpropyl)-10,11-dithiatricyclo[12.3.1.03,8]octadeca-1(18),3,5,7,14,16-hexaen-7-yl]-5-[(2S)-1,5-dihydroxypentan-2-yl]oxy-3,7-dihydroxychromen-4-one has a molecular weight of 735.96 g/mol, XLogP of 7.74, 11 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(13R)-13-(cyclohexylamino)-4-hydroxy-5-(2-methylpropyl)-10,11-dithiatricyclo[12.3.1.03,8]octadeca-1(18),3,5,7,14,16-hexaen-7-yl]-5-[(2S)-1,5-dihydroxypentan-2-yl]oxy-3,7-dihydroxychromen-4-one is sourced from PubChem (CID 163005556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).