7-[[4-[[4-[(8R,9S,13S,14S,17S)-17-hydroxy-3-methoxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]triazol-1-yl]methyl]phenyl]methyl]-18-tridecan-7-yl-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone

C66H69N5O6 — CID 25185998

IUPAC7-[[4-[[4-[(8R,9S,13S,14S,17S)-17-hydroxy-3-methoxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]triazol-1-yl]methyl]phenyl]methyl]-18-tridecan-7-yl-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone
SMILESCCCCCCC(CCCCCC)N1C(=O)c2ccc3c4ccc5c6c(ccc(c7ccc(c2c37)C1=O)c64)C(=O)N(Cc1ccc(Cn2cc([C@]3(O)CC[C@H]4[C@@H]6CCc7cc(OC)ccc7[C@H]6CC[C@@]43C)nn2)cc1)C5=O
InChIInChI=1S/C66H69N5O6/c1-5-7-9-11-13-42(14-12-10-8-6-2)71-63(74)53-29-25-49-47-23-27-51-59-52(28-24-48(57(47)59)50-26-30-54(64(71)75)60(53)58(49)50)62(73)70(61(51)72)37-40-17-15-39(16-18-40)36-69-38-56(67-68-69)66(76)34-32-55-46-21-19-41-35-43(77-4)20-22-44(41)45(46)31-33-65(55,66)3/h15-18,20,22-30,35,38,42,45-46,55,76H,5-14,19,21,31-34,36-37H2,1-4H3/t45-,46-,55+,65+,66-/m1/s1
InChIKeyJNLGLQNXANCAMH-GSBOVXLASA-N
MW1028.31 g/mol
LogP13.83
Rot. Bonds17

About 7-[[4-[[4-[(8R,9S,13S,14S,17S)-17-hydroxy-3-methoxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]triazol-1-yl]methyl]phenyl]methyl]-18-tridecan-7-yl-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone

7-[[4-[[4-[(8R,9S,13S,14S,17S)-17-hydroxy-3-methoxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]triazol-1-yl]methyl]phenyl]methyl]-18-tridecan-7-yl-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone (PubChem CID 25185998) has the molecular formula C66H69N5O6 and a molecular weight of 1028.31 g/mol. Its IUPAC name is 7-[[4-[[4-[(8R,9S,13S,14S,17S)-17-hydroxy-3-methoxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]triazol-1-yl]methyl]phenyl]methyl]-18-tridecan-7-yl-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone.

Molecular Properties

Compound Name7-[[4-[[4-[(8R,9S,13S,14S,17S)-17-hydroxy-3-methoxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]triazol-1-yl]methyl]phenyl]methyl]-18-tridecan-7-yl-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone
PubChem CID25185998
Molecular FormulaC66H69N5O6
Molecular Weight1028.31 g/mol
Exact Mass1027.52
IUPAC Name7-[[4-[[4-[(8R,9S,13S,14S,17S)-17-hydroxy-3-methoxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]triazol-1-yl]methyl]phenyl]methyl]-18-tridecan-7-yl-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone
SMILESCCCCCCC(CCCCCC)N1C(=O)c2ccc3c4ccc5c6c(ccc(c7ccc(c2c37)C1=O)c64)C(=O)N(Cc1ccc(Cn2cc([C@]3(O)CC[C@H]4[C@@H]6CCc7cc(OC)ccc7[C@H]6CC[C@@]43C)nn2)cc1)C5=O
InChIInChI=1S/C66H69N5O6/c1-5-7-9-11-13-42(14-12-10-8-6-2)71-63(74)53-29-25-49-47-23-27-51-59-52(28-24-48(57(47)59)50-26-30-54(64(71)75)60(53)58(49)50)62(73)70(61(51)72)37-40-17-15-39(16-18-40)36-69-38-56(67-68-69)66(76)34-32-55-46-21-19-41-35-43(77-4)20-22-44(41)45(46)31-33-65(55,66)3/h15-18,20,22-30,35,38,42,45-46,55,76H,5-14,19,21,31-34,36-37H2,1-4H3/t45-,46-,55+,65+,66-/m1/s1
InChIKeyJNLGLQNXANCAMH-GSBOVXLASA-N
XLogP13.83
TPSA134.93 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds17
Heavy Atoms77
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001028.31
LogP ≤ 513.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 7-[[4-[[4-[(8R,9S,13S,14S,17S)-17-hydroxy-3-methoxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]triazol-1-yl]methyl]phenyl]methyl]-18-tridecan-7-yl-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone with MolForge

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Related Compounds

7-[[4-[(4-acetyltriazol-1-yl)methyl]phenyl]methyl]-18-tridecan-7-yl-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone
CID 25186547
(8R,13S,17S)-17-[[4-[(13S,17S)-3,17-dihydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]triazol-1-yl]methyl]-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol
CID 70861286
(8S,9S,13S,14S,17R)-17-ethyl-3-methoxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ol
CID 163052602
12-[(8R,9S,13S,14S,17S)-17-hydroxy-3-methoxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-5-methylindolo[1,2-c]quinazolin-6-one
CID 135036153
(8R,9S,13S,14S)-3,17,17-trimethoxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene
CID 15718548
7,22-di(pentadecan-8-yl)-7,22-diazadecacyclo[14.14.2.22,5.217,20.03,12.04,9.013,31.018,27.019,24.028,32]hexatriaconta-1(31),2,4,9,11,13,15,17(34),18(27),19(24),20(33),25,28(32),29,35-pentadecaene-6,8,21,23-tetrone
CID 59660947
[(8S,9S,13S,14S,17R)-17-ethyl-3-methoxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]methanol
CID 70474911
(13S,17R)-17-ethynyl-3-methoxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ol
CID 12598376
(8R,9S,13S,14S,17R)-3-methoxy-13-methyl-17-[(E)-prop-1-enyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ol
CID 167581526
(1S)-1-[(8S,9S,13S,14S,17S)-17-(hydroxymethyl)-3-methoxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]ethanol
CID 68842865
(12aS)-2-hexyl-8-methoxy-12a-methyl-1-methylidene-4,4a,4b,5,6,10b,11,12-octahydronaphtho[2,1-f]isoquinolin-3-one;formaldehyde;methanamine
CID 143682116
7-[(1S,8S,15S,22S)-22-methyl-12,18-bis(18-nonadecan-10-yl-6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaen-7-yl)-4-hexacyclo[13.6.1.02,7.08,22.09,14.016,21]docosa-2(7),3,5,9(14),10,12,16(21),17,19-nonaenyl]-18-nonadecan-10-yl-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone
CID 24787964

Frequently Asked Questions

What is the IUPAC name of 7-[[4-[[4-[(8R,9S,13S,14S,17S)-17-hydroxy-3-methoxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]triazol-1-yl]methyl]phenyl]methyl]-18-tridecan-7-yl-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone?
The IUPAC name of 7-[[4-[[4-[(8R,9S,13S,14S,17S)-17-hydroxy-3-methoxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]triazol-1-yl]methyl]phenyl]methyl]-18-tridecan-7-yl-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone (CID 25185998) is 7-[[4-[[4-[(8R,9S,13S,14S,17S)-17-hydroxy-3-methoxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]triazol-1-yl]methyl]phenyl]methyl]-18-tridecan-7-yl-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone.
What is the SMILES notation for 7-[[4-[[4-[(8R,9S,13S,14S,17S)-17-hydroxy-3-methoxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]triazol-1-yl]methyl]phenyl]methyl]-18-tridecan-7-yl-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone?
The canonical SMILES for 7-[[4-[[4-[(8R,9S,13S,14S,17S)-17-hydroxy-3-methoxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]triazol-1-yl]methyl]phenyl]methyl]-18-tridecan-7-yl-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone is CCCCCCC(CCCCCC)N1C(=O)c2ccc3c4ccc5c6c(ccc(c7ccc(c2c37)C1=O)c64)C(=O)N(Cc1ccc(Cn2cc([C@]3(O)CC[C@H]4[C@@H]6CCc7cc(OC)ccc7[C@H]6CC[C@@]43C)nn2)cc1)C5=O.
What is the InChIKey of 7-[[4-[[4-[(8R,9S,13S,14S,17S)-17-hydroxy-3-methoxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]triazol-1-yl]methyl]phenyl]methyl]-18-tridecan-7-yl-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone?
The InChIKey is JNLGLQNXANCAMH-GSBOVXLASA-N. The full InChI is InChI=1S/C66H69N5O6/c1-5-7-9-11-13-42(14-12-10-8-6-2)71-63(74)53-29-25-49-47-23-27-51-59-52(28-24-48(57(47)59)50-26-30-54(64(71)75)60(53)58(49)50)62(73)70(61(51)72)37-40-17-15-39(16-18-40)36-69-38-56(67-68-69)66(76)34-32-55-46-21-19-41-35-43(77-4)20-22-44(41)45(46)31-33-65(55,66)3/h15-18,20,22-30,35,38,42,45-46,55,76H,5-14,19,21,31-34,36-37H2,1-4H3/t45-,46-,55+,65+,66-/m1/s1.
What are the key properties of 7-[[4-[[4-[(8R,9S,13S,14S,17S)-17-hydroxy-3-methoxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]triazol-1-yl]methyl]phenyl]methyl]-18-tridecan-7-yl-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone?
7-[[4-[[4-[(8R,9S,13S,14S,17S)-17-hydroxy-3-methoxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]triazol-1-yl]methyl]phenyl]methyl]-18-tridecan-7-yl-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone has a molecular weight of 1028.31 g/mol, XLogP of 13.83, 17 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[4-[[4-[(8R,9S,13S,14S,17S)-17-hydroxy-3-methoxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]triazol-1-yl]methyl]phenyl]methyl]-18-tridecan-7-yl-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone is sourced from PubChem (CID 25185998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).