(2S,3R,5S)-5-[(3S)-3-ethyl-6-hydroxyhexyl]-2-(4-hydroxy-3-methoxyphenyl)-11-methoxy-9-(2-methylpropyl)-3,4,5,6-tetrahydro-2H-naphtho[2,1-f]chromene-3,8-diol

C37H48O7 — CID 162835931

IUPAC(2S,3R,5S)-5-[(3S)-3-ethyl-6-hydroxyhexyl]-2-(4-hydroxy-3-methoxyphenyl)-11-methoxy-9-(2-methylpropyl)-3,4,5,6-tetrahydro-2H-naphtho[2,1-f]chromene-3,8-diol
SMILESCCC(CCCO)CC[C@H]1Cc2cc(O)c(CC(C)C)cc2-c2c(OC)cc3c(c21)C[C@@H](O)[C@H](c1ccc(O)c(OC)c1)O3
InChIInChI=1S/C37H48O7/c1-6-22(8-7-13-38)9-10-23-15-25-17-30(40)26(14-21(2)3)16-27(25)36-34(43-5)20-32-28(35(23)36)19-31(41)37(44-32)24-11-12-29(39)33(18-24)42-4/h11-12,16-18,20-23,31,37-41H,6-10,13-15,19H2,1-5H3/t22?,23-,31+,37-/m0/s1
InChIKeyRPTLFPPBWMCZJI-XUYHZPBKSA-N
MW604.78 g/mol
LogP7.24
Rot. Bonds12

About (2S,3R,5S)-5-[(3S)-3-ethyl-6-hydroxyhexyl]-2-(4-hydroxy-3-methoxyphenyl)-11-methoxy-9-(2-methylpropyl)-3,4,5,6-tetrahydro-2H-naphtho[2,1-f]chromene-3,8-diol

(2S,3R,5S)-5-[(3S)-3-ethyl-6-hydroxyhexyl]-2-(4-hydroxy-3-methoxyphenyl)-11-methoxy-9-(2-methylpropyl)-3,4,5,6-tetrahydro-2H-naphtho[2,1-f]chromene-3,8-diol (PubChem CID 162835931) has the molecular formula C37H48O7 and a molecular weight of 604.78 g/mol. Its IUPAC name is (2S,3R,5S)-5-[(3S)-3-ethyl-6-hydroxyhexyl]-2-(4-hydroxy-3-methoxyphenyl)-11-methoxy-9-(2-methylpropyl)-3,4,5,6-tetrahydro-2H-naphtho[2,1-f]chromene-3,8-diol.

Molecular Properties

Compound Name(2S,3R,5S)-5-[(3S)-3-ethyl-6-hydroxyhexyl]-2-(4-hydroxy-3-methoxyphenyl)-11-methoxy-9-(2-methylpropyl)-3,4,5,6-tetrahydro-2H-naphtho[2,1-f]chromene-3,8-diol
PubChem CID162835931
Molecular FormulaC37H48O7
Molecular Weight604.78 g/mol
Exact Mass604.34
IUPAC Name(2S,3R,5S)-5-[(3S)-3-ethyl-6-hydroxyhexyl]-2-(4-hydroxy-3-methoxyphenyl)-11-methoxy-9-(2-methylpropyl)-3,4,5,6-tetrahydro-2H-naphtho[2,1-f]chromene-3,8-diol
SMILESCCC(CCCO)CC[C@H]1Cc2cc(O)c(CC(C)C)cc2-c2c(OC)cc3c(c21)C[C@@H](O)[C@H](c1ccc(O)c(OC)c1)O3
InChIInChI=1S/C37H48O7/c1-6-22(8-7-13-38)9-10-23-15-25-17-30(40)26(14-21(2)3)16-27(25)36-34(43-5)20-32-28(35(23)36)19-31(41)37(44-32)24-11-12-29(39)33(18-24)42-4/h11-12,16-18,20-23,31,37-41H,6-10,13-15,19H2,1-5H3/t22?,23-,31+,37-/m0/s1
InChIKeyRPTLFPPBWMCZJI-XUYHZPBKSA-N
XLogP7.24
TPSA108.61 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.78
LogP ≤ 57.24
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze (2S,3R,5S)-5-[(3S)-3-ethyl-6-hydroxyhexyl]-2-(4-hydroxy-3-methoxyphenyl)-11-methoxy-9-(2-methylpropyl)-3,4,5,6-tetrahydro-2H-naphtho[2,1-f]chromene-3,8-diol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S,3R,5S)-5-[(3S)-3-ethyl-6-hydroxyhexyl]-2-(4-hydroxy-3-methoxyphenyl)-11-methoxy-9-(2-methylpropyl)-3,4,5,6-tetrahydro-2H-naphtho[2,1-f]chromene-3,8-diol?
The IUPAC name of (2S,3R,5S)-5-[(3S)-3-ethyl-6-hydroxyhexyl]-2-(4-hydroxy-3-methoxyphenyl)-11-methoxy-9-(2-methylpropyl)-3,4,5,6-tetrahydro-2H-naphtho[2,1-f]chromene-3,8-diol (CID 162835931) is (2S,3R,5S)-5-[(3S)-3-ethyl-6-hydroxyhexyl]-2-(4-hydroxy-3-methoxyphenyl)-11-methoxy-9-(2-methylpropyl)-3,4,5,6-tetrahydro-2H-naphtho[2,1-f]chromene-3,8-diol.
What is the SMILES notation for (2S,3R,5S)-5-[(3S)-3-ethyl-6-hydroxyhexyl]-2-(4-hydroxy-3-methoxyphenyl)-11-methoxy-9-(2-methylpropyl)-3,4,5,6-tetrahydro-2H-naphtho[2,1-f]chromene-3,8-diol?
The canonical SMILES for (2S,3R,5S)-5-[(3S)-3-ethyl-6-hydroxyhexyl]-2-(4-hydroxy-3-methoxyphenyl)-11-methoxy-9-(2-methylpropyl)-3,4,5,6-tetrahydro-2H-naphtho[2,1-f]chromene-3,8-diol is CCC(CCCO)CC[C@H]1Cc2cc(O)c(CC(C)C)cc2-c2c(OC)cc3c(c21)C[C@@H](O)[C@H](c1ccc(O)c(OC)c1)O3.
What is the InChIKey of (2S,3R,5S)-5-[(3S)-3-ethyl-6-hydroxyhexyl]-2-(4-hydroxy-3-methoxyphenyl)-11-methoxy-9-(2-methylpropyl)-3,4,5,6-tetrahydro-2H-naphtho[2,1-f]chromene-3,8-diol?
The InChIKey is RPTLFPPBWMCZJI-XUYHZPBKSA-N. The full InChI is InChI=1S/C37H48O7/c1-6-22(8-7-13-38)9-10-23-15-25-17-30(40)26(14-21(2)3)16-27(25)36-34(43-5)20-32-28(35(23)36)19-31(41)37(44-32)24-11-12-29(39)33(18-24)42-4/h11-12,16-18,20-23,31,37-41H,6-10,13-15,19H2,1-5H3/t22?,23-,31+,37-/m0/s1.
What are the key properties of (2S,3R,5S)-5-[(3S)-3-ethyl-6-hydroxyhexyl]-2-(4-hydroxy-3-methoxyphenyl)-11-methoxy-9-(2-methylpropyl)-3,4,5,6-tetrahydro-2H-naphtho[2,1-f]chromene-3,8-diol?
(2S,3R,5S)-5-[(3S)-3-ethyl-6-hydroxyhexyl]-2-(4-hydroxy-3-methoxyphenyl)-11-methoxy-9-(2-methylpropyl)-3,4,5,6-tetrahydro-2H-naphtho[2,1-f]chromene-3,8-diol has a molecular weight of 604.78 g/mol, XLogP of 7.24, 12 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,5S)-5-[(3S)-3-ethyl-6-hydroxyhexyl]-2-(4-hydroxy-3-methoxyphenyl)-11-methoxy-9-(2-methylpropyl)-3,4,5,6-tetrahydro-2H-naphtho[2,1-f]chromene-3,8-diol is sourced from PubChem (CID 162835931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).