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

C42H58O7 — CID 163100967

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

(2S,3R,5R)-2-(4-hydroxy-3-methoxyphenyl)-5-[(3S,4S)-3-(3-hydroxypropyl)-4-methylnonyl]-11-methoxy-9-(2-methylpropyl)-3,4,5,6-tetrahydro-2H-naphtho[2,1-f]chromene-3,8-diol (PubChem CID 163100967) has the molecular formula C42H58O7 and a molecular weight of 674.92 g/mol. Its IUPAC name is (2S,3R,5R)-2-(4-hydroxy-3-methoxyphenyl)-5-[(3S,4S)-3-(3-hydroxypropyl)-4-methylnonyl]-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,5R)-2-(4-hydroxy-3-methoxyphenyl)-5-[(3S,4S)-3-(3-hydroxypropyl)-4-methylnonyl]-11-methoxy-9-(2-methylpropyl)-3,4,5,6-tetrahydro-2H-naphtho[2,1-f]chromene-3,8-diol
• PubChem CID: 163100967
• Molecular Formula: C42H58O7
• Molecular Weight: 674.92 g/mol
• Exact Mass: 674.42
• IUPAC Name: (2S,3R,5R)-2-(4-hydroxy-3-methoxyphenyl)-5-[(3S,4S)-3-(3-hydroxypropyl)-4-methylnonyl]-11-methoxy-9-(2-methylpropyl)-3,4,5,6-tetrahydro-2H-naphtho[2,1-f]chromene-3,8-diol
• SMILES: CCCCC[C@H](C)[C@H](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
• InChI: InChI=1S/C42H58O7/c1-7-8-9-11-26(4)27(12-10-17-43)13-14-28-19-30-21-35(45)31(18-25(2)3)20-32(30)41-39(48-6)24-37-33(40(28)41)23-36(46)42(49-37)29-15-16-34(44)38(22-29)47-5/h15-16,20-22,24-28,36,42-46H,7-14,17-19,23H2,1-6H3/t26-,27+,28+,36+,42-/m0/s1
• InChIKey: GWRWOCWYEDAKRR-ADPIFPKWSA-N
• XLogP: 9.04
• TPSA: 108.61 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 16
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	674.92
LogP ≤ 5	9.04
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S,3R,5R)-2-(4-hydroxy-3-methoxyphenyl)-5-[(3S,4S)-3-(3-hydroxypropyl)-4-methylnonyl]-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,5R)-2-(4-hydroxy-3-methoxyphenyl)-5-[(3S,4S)-3-(3-hydroxypropyl)-4-methylnonyl]-11-methoxy-9-(2-methylpropyl)-3,4,5,6-tetrahydro-2H-naphtho[2,1-f]chromene-3,8-diol (CID 163100967) is (2S,3R,5R)-2-(4-hydroxy-3-methoxyphenyl)-5-[(3S,4S)-3-(3-hydroxypropyl)-4-methylnonyl]-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,5R)-2-(4-hydroxy-3-methoxyphenyl)-5-[(3S,4S)-3-(3-hydroxypropyl)-4-methylnonyl]-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,5R)-2-(4-hydroxy-3-methoxyphenyl)-5-[(3S,4S)-3-(3-hydroxypropyl)-4-methylnonyl]-11-methoxy-9-(2-methylpropyl)-3,4,5,6-tetrahydro-2H-naphtho[2,1-f]chromene-3,8-diol is CCCCC[C@H](C)[C@H](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,5R)-2-(4-hydroxy-3-methoxyphenyl)-5-[(3S,4S)-3-(3-hydroxypropyl)-4-methylnonyl]-11-methoxy-9-(2-methylpropyl)-3,4,5,6-tetrahydro-2H-naphtho[2,1-f]chromene-3,8-diol?

The InChIKey is GWRWOCWYEDAKRR-ADPIFPKWSA-N. The full InChI is InChI=1S/C42H58O7/c1-7-8-9-11-26(4)27(12-10-17-43)13-14-28-19-30-21-35(45)31(18-25(2)3)20-32(30)41-39(48-6)24-37-33(40(28)41)23-36(46)42(49-37)29-15-16-34(44)38(22-29)47-5/h15-16,20-22,24-28,36,42-46H,7-14,17-19,23H2,1-6H3/t26-,27+,28+,36+,42-/m0/s1.

What are the key properties of (2S,3R,5R)-2-(4-hydroxy-3-methoxyphenyl)-5-[(3S,4S)-3-(3-hydroxypropyl)-4-methylnonyl]-11-methoxy-9-(2-methylpropyl)-3,4,5,6-tetrahydro-2H-naphtho[2,1-f]chromene-3,8-diol?

(2S,3R,5R)-2-(4-hydroxy-3-methoxyphenyl)-5-[(3S,4S)-3-(3-hydroxypropyl)-4-methylnonyl]-11-methoxy-9-(2-methylpropyl)-3,4,5,6-tetrahydro-2H-naphtho[2,1-f]chromene-3,8-diol has a molecular weight of 674.92 g/mol, XLogP of 9.04, 16 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3R,5R)-2-(4-hydroxy-3-methoxyphenyl)-5-[(3S,4S)-3-(3-hydroxypropyl)-4-methylnonyl]-11-methoxy-9-(2-methylpropyl)-3,4,5,6-tetrahydro-2H-naphtho[2,1-f]chromene-3,8-diol is sourced from PubChem (CID 163100967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).