(6S,9S,12E)-3-[(4-benzoylphenyl)methyl]-6-(cyclohexylmethyl)-N-[2-[2-[2-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carbonyl)amino]ethoxy]ethoxy]ethyl]-9-methyl-2,5,8,11,14-pentaoxo-1,4,7,10,15-pentazacycloicos-12-ene-16-carboxamide

C65H71N7O15 — CID 126753057

IUPAC(6S,9S,12E)-3-[(4-benzoylphenyl)methyl]-6-(cyclohexylmethyl)-N-[2-[2-[2-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carbonyl)amino]ethoxy]ethoxy]ethyl]-9-methyl-2,5,8,11,14-pentaoxo-1,4,7,10,15-pentazacycloicos-12-ene-16-carboxamide
SMILESC[C@@H]1NC(=O)/C=C/C(=O)NC(C(=O)NCCOCCOCCNC(=O)c2ccc3c(c2)C(=O)OC32c3ccc(O)cc3Oc3cc(O)ccc32)CCCCNC(=O)C(Cc2ccc(C(=O)c3ccccc3)cc2)NC(=O)[C@H](CC2CCCCC2)NC1=O
InChIInChI=1S/C65H71N7O15/c1-39-59(78)71-53(34-40-10-4-2-5-11-40)63(82)72-52(35-41-15-17-43(18-16-41)58(77)42-12-6-3-7-13-42)62(81)66-27-9-8-14-51(70-57(76)26-25-56(75)69-39)61(80)68-29-31-85-33-32-84-30-28-67-60(79)44-19-22-48-47(36-44)64(83)87-65(48)49-23-20-45(73)37-54(49)86-55-38-46(74)21-24-50(55)65/h3,6-7,12-13,15-26,36-40,51-53,73-74H,2,4-5,8-11,14,27-35H2,1H3,(H,66,81)(H,67,79)(H,68,80)(H,69,75)(H,70,76)(H,71,78)(H,72,82)/b26-25+/t39-,51?,52?,53-/m0/s1
InChIKeyFMRSSPPJBLYFHR-QMBKMGBSSA-N
MW1190.32 g/mol
LogP4.80
Rot. Bonds17

About (6S,9S,12E)-3-[(4-benzoylphenyl)methyl]-6-(cyclohexylmethyl)-N-[2-[2-[2-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carbonyl)amino]ethoxy]ethoxy]ethyl]-9-methyl-2,5,8,11,14-pentaoxo-1,4,7,10,15-pentazacycloicos-12-ene-16-carboxamide

(6S,9S,12E)-3-[(4-benzoylphenyl)methyl]-6-(cyclohexylmethyl)-N-[2-[2-[2-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carbonyl)amino]ethoxy]ethoxy]ethyl]-9-methyl-2,5,8,11,14-pentaoxo-1,4,7,10,15-pentazacycloicos-12-ene-16-carboxamide (PubChem CID 126753057) has the molecular formula C65H71N7O15 and a molecular weight of 1190.32 g/mol. Its IUPAC name is (6S,9S,12E)-3-[(4-benzoylphenyl)methyl]-6-(cyclohexylmethyl)-N-[2-[2-[2-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carbonyl)amino]ethoxy]ethoxy]ethyl]-9-methyl-2,5,8,11,14-pentaoxo-1,4,7,10,15-pentazacycloicos-12-ene-16-carboxamide.

Molecular Properties

Compound Name(6S,9S,12E)-3-[(4-benzoylphenyl)methyl]-6-(cyclohexylmethyl)-N-[2-[2-[2-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carbonyl)amino]ethoxy]ethoxy]ethyl]-9-methyl-2,5,8,11,14-pentaoxo-1,4,7,10,15-pentazacycloicos-12-ene-16-carboxamide
PubChem CID126753057
Molecular FormulaC65H71N7O15
Molecular Weight1190.32 g/mol
Exact Mass1189.50
IUPAC Name(6S,9S,12E)-3-[(4-benzoylphenyl)methyl]-6-(cyclohexylmethyl)-N-[2-[2-[2-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carbonyl)amino]ethoxy]ethoxy]ethyl]-9-methyl-2,5,8,11,14-pentaoxo-1,4,7,10,15-pentazacycloicos-12-ene-16-carboxamide
SMILESC[C@@H]1NC(=O)/C=C/C(=O)NC(C(=O)NCCOCCOCCNC(=O)c2ccc3c(c2)C(=O)OC32c3ccc(O)cc3Oc3cc(O)ccc32)CCCCNC(=O)C(Cc2ccc(C(=O)c3ccccc3)cc2)NC(=O)[C@H](CC2CCCCC2)NC1=O
InChIInChI=1S/C65H71N7O15/c1-39-59(78)71-53(34-40-10-4-2-5-11-40)63(82)72-52(35-41-15-17-43(18-16-41)58(77)42-12-6-3-7-13-42)62(81)66-27-9-8-14-51(70-57(76)26-25-56(75)69-39)61(80)68-29-31-85-33-32-84-30-28-67-60(79)44-19-22-48-47(36-44)64(83)87-65(48)49-23-20-45(73)37-54(49)86-55-38-46(74)21-24-50(55)65/h3,6-7,12-13,15-26,36-40,51-53,73-74H,2,4-5,8-11,14,27-35H2,1H3,(H,66,81)(H,67,79)(H,68,80)(H,69,75)(H,70,76)(H,71,78)(H,72,82)/b26-25+/t39-,51?,52?,53-/m0/s1
InChIKeyFMRSSPPJBLYFHR-QMBKMGBSSA-N
XLogP4.80
TPSA315.22 Ų
H-Bond Donors9
H-Bond Acceptors15
Rotatable Bonds17
Heavy Atoms87
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001190.32
LogP ≤ 54.80
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze (6S,9S,12E)-3-[(4-benzoylphenyl)methyl]-6-(cyclohexylmethyl)-N-[2-[2-[2-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carbonyl)amino]ethoxy]ethoxy]ethyl]-9-methyl-2,5,8,11,14-pentaoxo-1,4,7,10,15-pentazacycloicos-12-ene-16-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (6S,9S,12E)-3-[(4-benzoylphenyl)methyl]-6-(cyclohexylmethyl)-N-[2-[2-[2-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carbonyl)amino]ethoxy]ethoxy]ethyl]-9-methyl-2,5,8,11,14-pentaoxo-1,4,7,10,15-pentazacycloicos-12-ene-16-carboxamide?
The IUPAC name of (6S,9S,12E)-3-[(4-benzoylphenyl)methyl]-6-(cyclohexylmethyl)-N-[2-[2-[2-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carbonyl)amino]ethoxy]ethoxy]ethyl]-9-methyl-2,5,8,11,14-pentaoxo-1,4,7,10,15-pentazacycloicos-12-ene-16-carboxamide (CID 126753057) is (6S,9S,12E)-3-[(4-benzoylphenyl)methyl]-6-(cyclohexylmethyl)-N-[2-[2-[2-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carbonyl)amino]ethoxy]ethoxy]ethyl]-9-methyl-2,5,8,11,14-pentaoxo-1,4,7,10,15-pentazacycloicos-12-ene-16-carboxamide.
What is the SMILES notation for (6S,9S,12E)-3-[(4-benzoylphenyl)methyl]-6-(cyclohexylmethyl)-N-[2-[2-[2-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carbonyl)amino]ethoxy]ethoxy]ethyl]-9-methyl-2,5,8,11,14-pentaoxo-1,4,7,10,15-pentazacycloicos-12-ene-16-carboxamide?
The canonical SMILES for (6S,9S,12E)-3-[(4-benzoylphenyl)methyl]-6-(cyclohexylmethyl)-N-[2-[2-[2-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carbonyl)amino]ethoxy]ethoxy]ethyl]-9-methyl-2,5,8,11,14-pentaoxo-1,4,7,10,15-pentazacycloicos-12-ene-16-carboxamide is C[C@@H]1NC(=O)/C=C/C(=O)NC(C(=O)NCCOCCOCCNC(=O)c2ccc3c(c2)C(=O)OC32c3ccc(O)cc3Oc3cc(O)ccc32)CCCCNC(=O)C(Cc2ccc(C(=O)c3ccccc3)cc2)NC(=O)[C@H](CC2CCCCC2)NC1=O.
What is the InChIKey of (6S,9S,12E)-3-[(4-benzoylphenyl)methyl]-6-(cyclohexylmethyl)-N-[2-[2-[2-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carbonyl)amino]ethoxy]ethoxy]ethyl]-9-methyl-2,5,8,11,14-pentaoxo-1,4,7,10,15-pentazacycloicos-12-ene-16-carboxamide?
The InChIKey is FMRSSPPJBLYFHR-QMBKMGBSSA-N. The full InChI is InChI=1S/C65H71N7O15/c1-39-59(78)71-53(34-40-10-4-2-5-11-40)63(82)72-52(35-41-15-17-43(18-16-41)58(77)42-12-6-3-7-13-42)62(81)66-27-9-8-14-51(70-57(76)26-25-56(75)69-39)61(80)68-29-31-85-33-32-84-30-28-67-60(79)44-19-22-48-47(36-44)64(83)87-65(48)49-23-20-45(73)37-54(49)86-55-38-46(74)21-24-50(55)65/h3,6-7,12-13,15-26,36-40,51-53,73-74H,2,4-5,8-11,14,27-35H2,1H3,(H,66,81)(H,67,79)(H,68,80)(H,69,75)(H,70,76)(H,71,78)(H,72,82)/b26-25+/t39-,51?,52?,53-/m0/s1.
What are the key properties of (6S,9S,12E)-3-[(4-benzoylphenyl)methyl]-6-(cyclohexylmethyl)-N-[2-[2-[2-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carbonyl)amino]ethoxy]ethoxy]ethyl]-9-methyl-2,5,8,11,14-pentaoxo-1,4,7,10,15-pentazacycloicos-12-ene-16-carboxamide?
(6S,9S,12E)-3-[(4-benzoylphenyl)methyl]-6-(cyclohexylmethyl)-N-[2-[2-[2-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carbonyl)amino]ethoxy]ethoxy]ethyl]-9-methyl-2,5,8,11,14-pentaoxo-1,4,7,10,15-pentazacycloicos-12-ene-16-carboxamide has a molecular weight of 1190.32 g/mol, XLogP of 4.80, 17 rotatable bonds, 9 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for (6S,9S,12E)-3-[(4-benzoylphenyl)methyl]-6-(cyclohexylmethyl)-N-[2-[2-[2-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carbonyl)amino]ethoxy]ethoxy]ethyl]-9-methyl-2,5,8,11,14-pentaoxo-1,4,7,10,15-pentazacycloicos-12-ene-16-carboxamide is sourced from PubChem (CID 126753057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).