2-[2-[(9S,10S)-9-[5-[(2S,3R,5S)-5-[(1S,4S,5S)-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]spiro[4.5]decan-10-yl]ethyl]guanidine

C51H69N3O7 — CID 162962568

IUPAC2-[2-[(9S,10S)-9-[5-[(2S,3R,5S)-5-[(1S,4S,5S)-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]spiro[4.5]decan-10-yl]ethyl]guanidine
SMILESCC[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]3CCCC5(CCCC5)[C@@H]3CCN=C(N)N)c2)O4)C=C[C@H]1CCO
InChIInChI=1S/C51H69N3O7/c1-5-30-22-32(11-10-31(30)15-20-55)36-23-34-25-41(57)35(21-29(2)3)24-37(34)48-46(59-4)28-44-38(47(36)48)27-42(58)49(61-44)33-12-13-40(56)45(26-33)60-43-9-8-18-51(16-6-7-17-51)39(43)14-19-54-50(52)53/h10-13,24-26,28-32,36,39,42-43,49,55-58H,5-9,14-23,27H2,1-4H3,(H4,52,53,54)/t30-,31-,32+,36-,39+,42+,43-,49-/m0/s1
InChIKeyMBXCBNIXMNSPKY-WAQIZYJDSA-N
MW836.13 g/mol
LogP9.02
Rot. Bonds13

About 2-[2-[(9S,10S)-9-[5-[(2S,3R,5S)-5-[(1S,4S,5S)-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]spiro[4.5]decan-10-yl]ethyl]guanidine

2-[2-[(9S,10S)-9-[5-[(2S,3R,5S)-5-[(1S,4S,5S)-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]spiro[4.5]decan-10-yl]ethyl]guanidine (PubChem CID 162962568) has the molecular formula C51H69N3O7 and a molecular weight of 836.13 g/mol. Its IUPAC name is 2-[2-[(9S,10S)-9-[5-[(2S,3R,5S)-5-[(1S,4S,5S)-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]spiro[4.5]decan-10-yl]ethyl]guanidine.

Molecular Properties

Compound Name2-[2-[(9S,10S)-9-[5-[(2S,3R,5S)-5-[(1S,4S,5S)-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]spiro[4.5]decan-10-yl]ethyl]guanidine
PubChem CID162962568
Molecular FormulaC51H69N3O7
Molecular Weight836.13 g/mol
Exact Mass835.51
IUPAC Name2-[2-[(9S,10S)-9-[5-[(2S,3R,5S)-5-[(1S,4S,5S)-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]spiro[4.5]decan-10-yl]ethyl]guanidine
SMILESCC[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]3CCCC5(CCCC5)[C@@H]3CCN=C(N)N)c2)O4)C=C[C@H]1CCO
InChIInChI=1S/C51H69N3O7/c1-5-30-22-32(11-10-31(30)15-20-55)36-23-34-25-41(57)35(21-29(2)3)24-37(34)48-46(59-4)28-44-38(47(36)48)27-42(58)49(61-44)33-12-13-40(56)45(26-33)60-43-9-8-18-51(16-6-7-17-51)39(43)14-19-54-50(52)53/h10-13,24-26,28-32,36,39,42-43,49,55-58H,5-9,14-23,27H2,1-4H3,(H4,52,53,54)/t30-,31-,32+,36-,39+,42+,43-,49-/m0/s1
InChIKeyMBXCBNIXMNSPKY-WAQIZYJDSA-N
XLogP9.02
TPSA173.01 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms61
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500836.13
LogP ≤ 59.02
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

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'}

Analyze 2-[2-[(9S,10S)-9-[5-[(2S,3R,5S)-5-[(1S,4S,5S)-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]spiro[4.5]decan-10-yl]ethyl]guanidine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[(9S,10S)-9-[5-[(2S,3R,5S)-5-[(1S,4S,5S)-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]spiro[4.5]decan-10-yl]ethyl]guanidine?
The IUPAC name of 2-[2-[(9S,10S)-9-[5-[(2S,3R,5S)-5-[(1S,4S,5S)-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]spiro[4.5]decan-10-yl]ethyl]guanidine (CID 162962568) is 2-[2-[(9S,10S)-9-[5-[(2S,3R,5S)-5-[(1S,4S,5S)-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]spiro[4.5]decan-10-yl]ethyl]guanidine.
What is the SMILES notation for 2-[2-[(9S,10S)-9-[5-[(2S,3R,5S)-5-[(1S,4S,5S)-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]spiro[4.5]decan-10-yl]ethyl]guanidine?
The canonical SMILES for 2-[2-[(9S,10S)-9-[5-[(2S,3R,5S)-5-[(1S,4S,5S)-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]spiro[4.5]decan-10-yl]ethyl]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]3CCCC5(CCCC5)[C@@H]3CCN=C(N)N)c2)O4)C=C[C@H]1CCO.
What is the InChIKey of 2-[2-[(9S,10S)-9-[5-[(2S,3R,5S)-5-[(1S,4S,5S)-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]spiro[4.5]decan-10-yl]ethyl]guanidine?
The InChIKey is MBXCBNIXMNSPKY-WAQIZYJDSA-N. The full InChI is InChI=1S/C51H69N3O7/c1-5-30-22-32(11-10-31(30)15-20-55)36-23-34-25-41(57)35(21-29(2)3)24-37(34)48-46(59-4)28-44-38(47(36)48)27-42(58)49(61-44)33-12-13-40(56)45(26-33)60-43-9-8-18-51(16-6-7-17-51)39(43)14-19-54-50(52)53/h10-13,24-26,28-32,36,39,42-43,49,55-58H,5-9,14-23,27H2,1-4H3,(H4,52,53,54)/t30-,31-,32+,36-,39+,42+,43-,49-/m0/s1.
What are the key properties of 2-[2-[(9S,10S)-9-[5-[(2S,3R,5S)-5-[(1S,4S,5S)-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]spiro[4.5]decan-10-yl]ethyl]guanidine?
2-[2-[(9S,10S)-9-[5-[(2S,3R,5S)-5-[(1S,4S,5S)-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]spiro[4.5]decan-10-yl]ethyl]guanidine has a molecular weight of 836.13 g/mol, XLogP of 9.02, 13 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(9S,10S)-9-[5-[(2S,3R,5S)-5-[(1S,4S,5S)-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]spiro[4.5]decan-10-yl]ethyl]guanidine is sourced from PubChem (CID 162962568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).