2-[[(1S,2S,5R,8S,9S)-9-[5-[(2S,3R,5R)-5-[(1S,4S,5R)-5-ethyl-4-(2-hydroxyethyl)cyclohex-2-en-1-yl]-3,8-dihydroxy-11-methoxy-9-(2-methylpropyl)-3,4,5,6-tetrahydro-2H-naphtho[2,1-f]chromen-2-yl]-2-hydroxyphenoxy]-8-(hydroxymethyl)-2-bicyclo[3.3.1]nonanyl]methyl]guanidine

C50H67N3O8 — CID 163101111

About 2-[[(1S,2S,5R,8S,9S)-9-[5-[(2S,3R,5R)-5-[(1S,4S,5R)-5-ethyl-4-(2-hydroxyethyl)cyclohex-2-en-1-yl]-3,8-dihydroxy-11-methoxy-9-(2-methylpropyl)-3,4,5,6-tetrahydro-2H-naphtho[2,1-f]chromen-2-yl]-2-hydroxyphenoxy]-8-(hydroxymethyl)-2-bicyclo[3.3.1]nonanyl]methyl]guanidine

2-[[(1S,2S,5R,8S,9S)-9-[5-[(2S,3R,5R)-5-[(1S,4S,5R)-5-ethyl-4-(2-hydroxyethyl)cyclohex-2-en-1-yl]-3,8-dihydroxy-11-methoxy-9-(2-methylpropyl)-3,4,5,6-tetrahydro-2H-naphtho[2,1-f]chromen-2-yl]-2-hydroxyphenoxy]-8-(hydroxymethyl)-2-bicyclo[3.3.1]nonanyl]methyl]guanidine (PubChem CID 163101111) has the molecular formula C50H67N3O8 and a molecular weight of 838.10 g/mol. Its IUPAC name is 2-[[(1S,2S,5R,8S,9S)-9-[5-[(2S,3R,5R)-5-[(1S,4S,5R)-5-ethyl-4-(2-hydroxyethyl)cyclohex-2-en-1-yl]-3,8-dihydroxy-11-methoxy-9-(2-methylpropyl)-3,4,5,6-tetrahydro-2H-naphtho[2,1-f]chromen-2-yl]-2-hydroxyphenoxy]-8-(hydroxymethyl)-2-bicyclo[3.3.1]nonanyl]methyl]guanidine.

Molecular Properties

• Compound Name: 2-[[(1S,2S,5R,8S,9S)-9-[5-[(2S,3R,5R)-5-[(1S,4S,5R)-5-ethyl-4-(2-hydroxyethyl)cyclohex-2-en-1-yl]-3,8-dihydroxy-11-methoxy-9-(2-methylpropyl)-3,4,5,6-tetrahydro-2H-naphtho[2,1-f]chromen-2-yl]-2-hydroxyphenoxy]-8-(hydroxymethyl)-2-bicyclo[3.3.1]nonanyl]methyl]guanidine
• PubChem CID: 163101111
• Molecular Formula: C50H67N3O8
• Molecular Weight: 838.10 g/mol
• Exact Mass: 837.49
• IUPAC Name: 2-[[(1S,2S,5R,8S,9S)-9-[5-[(2S,3R,5R)-5-[(1S,4S,5R)-5-ethyl-4-(2-hydroxyethyl)cyclohex-2-en-1-yl]-3,8-dihydroxy-11-methoxy-9-(2-methylpropyl)-3,4,5,6-tetrahydro-2H-naphtho[2,1-f]chromen-2-yl]-2-hydroxyphenoxy]-8-(hydroxymethyl)-2-bicyclo[3.3.1]nonanyl]methyl]guanidine
• SMILES: CC[C@@H]1C[C@H]([C@H]2Cc3cc(O)c(CC(C)C)cc3-c3c(OC)cc4c(c32)C[C@@H](O)[C@H](c2ccc(O)c(O[C@H]3[C@@H]5CC[C@H](CN=C(N)N)[C@H]3[C@@H](CO)CC5)c2)O4)C=C[C@H]1CCO
• InChI: InChI=1S/C50H67N3O8/c1-5-27-17-30(9-6-28(27)14-15-54)36-18-34-20-40(57)35(16-26(2)3)19-37(34)47-44(59-4)23-42-38(46(36)47)22-41(58)48(60-42)31-12-13-39(56)43(21-31)61-49-29-7-10-32(24-53-50(51)52)45(49)33(25-55)11-8-29/h6,9,12-13,19-21,23,26-30,32-33,36,41,45,48-49,54-58H,5,7-8,10-11,14-18,22,24-25H2,1-4H3,(H4,51,52,53)/t27-,28+,29-,30-,32-,33-,36-,41-,45+,48+,49+/m1/s1
• InChIKey: PZLDFIGKLQPFKI-ZQOMRVOFSA-N
• XLogP: 7.32
• TPSA: 193.24 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	838.10
LogP ≤ 5	7.32
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[(1S,2S,5R,8S,9S)-9-[5-[(2S,3R,5R)-5-[(1S,4S,5R)-5-ethyl-4-(2-hydroxyethyl)cyclohex-2-en-1-yl]-3,8-dihydroxy-11-methoxy-9-(2-methylpropyl)-3,4,5,6-tetrahydro-2H-naphtho[2,1-f]chromen-2-yl]-2-hydroxyphenoxy]-8-(hydroxymethyl)-2-bicyclo[3.3.1]nonanyl]methyl]guanidine?

The IUPAC name of 2-[[(1S,2S,5R,8S,9S)-9-[5-[(2S,3R,5R)-5-[(1S,4S,5R)-5-ethyl-4-(2-hydroxyethyl)cyclohex-2-en-1-yl]-3,8-dihydroxy-11-methoxy-9-(2-methylpropyl)-3,4,5,6-tetrahydro-2H-naphtho[2,1-f]chromen-2-yl]-2-hydroxyphenoxy]-8-(hydroxymethyl)-2-bicyclo[3.3.1]nonanyl]methyl]guanidine (CID 163101111) is 2-[[(1S,2S,5R,8S,9S)-9-[5-[(2S,3R,5R)-5-[(1S,4S,5R)-5-ethyl-4-(2-hydroxyethyl)cyclohex-2-en-1-yl]-3,8-dihydroxy-11-methoxy-9-(2-methylpropyl)-3,4,5,6-tetrahydro-2H-naphtho[2,1-f]chromen-2-yl]-2-hydroxyphenoxy]-8-(hydroxymethyl)-2-bicyclo[3.3.1]nonanyl]methyl]guanidine.

What is the SMILES notation for 2-[[(1S,2S,5R,8S,9S)-9-[5-[(2S,3R,5R)-5-[(1S,4S,5R)-5-ethyl-4-(2-hydroxyethyl)cyclohex-2-en-1-yl]-3,8-dihydroxy-11-methoxy-9-(2-methylpropyl)-3,4,5,6-tetrahydro-2H-naphtho[2,1-f]chromen-2-yl]-2-hydroxyphenoxy]-8-(hydroxymethyl)-2-bicyclo[3.3.1]nonanyl]methyl]guanidine?

The canonical SMILES for 2-[[(1S,2S,5R,8S,9S)-9-[5-[(2S,3R,5R)-5-[(1S,4S,5R)-5-ethyl-4-(2-hydroxyethyl)cyclohex-2-en-1-yl]-3,8-dihydroxy-11-methoxy-9-(2-methylpropyl)-3,4,5,6-tetrahydro-2H-naphtho[2,1-f]chromen-2-yl]-2-hydroxyphenoxy]-8-(hydroxymethyl)-2-bicyclo[3.3.1]nonanyl]methyl]guanidine is CC[C@@H]1C[C@H]([C@H]2Cc3cc(O)c(CC(C)C)cc3-c3c(OC)cc4c(c32)C[C@@H](O)[C@H](c2ccc(O)c(O[C@H]3[C@@H]5CC[C@H](CN=C(N)N)[C@H]3[C@@H](CO)CC5)c2)O4)C=C[C@H]1CCO.

What is the InChIKey of 2-[[(1S,2S,5R,8S,9S)-9-[5-[(2S,3R,5R)-5-[(1S,4S,5R)-5-ethyl-4-(2-hydroxyethyl)cyclohex-2-en-1-yl]-3,8-dihydroxy-11-methoxy-9-(2-methylpropyl)-3,4,5,6-tetrahydro-2H-naphtho[2,1-f]chromen-2-yl]-2-hydroxyphenoxy]-8-(hydroxymethyl)-2-bicyclo[3.3.1]nonanyl]methyl]guanidine?

The InChIKey is PZLDFIGKLQPFKI-ZQOMRVOFSA-N. The full InChI is InChI=1S/C50H67N3O8/c1-5-27-17-30(9-6-28(27)14-15-54)36-18-34-20-40(57)35(16-26(2)3)19-37(34)47-44(59-4)23-42-38(46(36)47)22-41(58)48(60-42)31-12-13-39(56)43(21-31)61-49-29-7-10-32(24-53-50(51)52)45(49)33(25-55)11-8-29/h6,9,12-13,19-21,23,26-30,32-33,36,41,45,48-49,54-58H,5,7-8,10-11,14-18,22,24-25H2,1-4H3,(H4,51,52,53)/t27-,28+,29-,30-,32-,33-,36-,41-,45+,48+,49+/m1/s1.

What are the key properties of 2-[[(1S,2S,5R,8S,9S)-9-[5-[(2S,3R,5R)-5-[(1S,4S,5R)-5-ethyl-4-(2-hydroxyethyl)cyclohex-2-en-1-yl]-3,8-dihydroxy-11-methoxy-9-(2-methylpropyl)-3,4,5,6-tetrahydro-2H-naphtho[2,1-f]chromen-2-yl]-2-hydroxyphenoxy]-8-(hydroxymethyl)-2-bicyclo[3.3.1]nonanyl]methyl]guanidine?

2-[[(1S,2S,5R,8S,9S)-9-[5-[(2S,3R,5R)-5-[(1S,4S,5R)-5-ethyl-4-(2-hydroxyethyl)cyclohex-2-en-1-yl]-3,8-dihydroxy-11-methoxy-9-(2-methylpropyl)-3,4,5,6-tetrahydro-2H-naphtho[2,1-f]chromen-2-yl]-2-hydroxyphenoxy]-8-(hydroxymethyl)-2-bicyclo[3.3.1]nonanyl]methyl]guanidine has a molecular weight of 838.10 g/mol, XLogP of 7.32, 13 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(1S,2S,5R,8S,9S)-9-[5-[(2S,3R,5R)-5-[(1S,4S,5R)-5-ethyl-4-(2-hydroxyethyl)cyclohex-2-en-1-yl]-3,8-dihydroxy-11-methoxy-9-(2-methylpropyl)-3,4,5,6-tetrahydro-2H-naphtho[2,1-f]chromen-2-yl]-2-hydroxyphenoxy]-8-(hydroxymethyl)-2-bicyclo[3.3.1]nonanyl]methyl]guanidine is sourced from PubChem (CID 163101111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).