methyl (12aS)-2-[[3-[[(12aR)-3-methoxy-5-oxo-12,12a,13,14-tetrahydro-7H-isoquinolino[2,3-b][2]benzazepin-2-yl]oxymethyl]-5-[[(2R,5S)-2-methyl-5-[(4-methyl-4-sulfanylpentanoyl)amino]-4-oxohexanoyl]amino]phenyl]methoxy]-3-methyl-5-oxo-12,12a,13,14-tetrahydro-7H-isoquinolino[2,3-b][2]benzazepine-13-sulfonate

C60H68N4O11S2 — CID 158454318

IUPACmethyl (12aS)-2-[[3-[[(12aR)-3-methoxy-5-oxo-12,12a,13,14-tetrahydro-7H-isoquinolino[2,3-b][2]benzazepin-2-yl]oxymethyl]-5-[[(2R,5S)-2-methyl-5-[(4-methyl-4-sulfanylpentanoyl)amino]-4-oxohexanoyl]amino]phenyl]methoxy]-3-methyl-5-oxo-12,12a,13,14-tetrahydro-7H-isoquinolino[2,3-b][2]benzazepine-13-sulfonate
SMILESCOc1cc2c(cc1OCc1cc(COc3cc4c(cc3C)C(=O)N3Cc5ccccc5C[C@H]3C(S(=O)(=O)OC)C4)cc(NC(=O)[C@H](C)CC(=O)[C@H](C)NC(=O)CCC(C)(C)S)c1)CC[C@@H]1Cc3ccccc3CN1C2=O
InChIInChI=1S/C60H68N4O11S2/c1-35-20-48-45(29-55(77(70,71)73-7)50-26-41-13-9-11-15-44(41)32-64(50)59(48)69)28-52(35)74-33-38-22-39(24-46(23-38)62-57(67)36(2)21-51(65)37(3)61-56(66)18-19-60(4,5)76)34-75-54-27-42-16-17-47-25-40-12-8-10-14-43(40)31-63(47)58(68)49(42)30-53(54)72-6/h8-15,20,22-24,27-28,30,36-37,47,50,55,76H,16-19,21,25-26,29,31-34H2,1-7H3,(H,61,66)(H,62,67)/t36-,37+,47-,50+,55?/m1/s1
InChIKeyOVAARDRHCZBKNO-FFNHBOHPSA-N
MW1085.35 g/mol
LogP8.67
Rot. Bonds18

About methyl (12aS)-2-[[3-[[(12aR)-3-methoxy-5-oxo-12,12a,13,14-tetrahydro-7H-isoquinolino[2,3-b][2]benzazepin-2-yl]oxymethyl]-5-[[(2R,5S)-2-methyl-5-[(4-methyl-4-sulfanylpentanoyl)amino]-4-oxohexanoyl]amino]phenyl]methoxy]-3-methyl-5-oxo-12,12a,13,14-tetrahydro-7H-isoquinolino[2,3-b][2]benzazepine-13-sulfonate

methyl (12aS)-2-[[3-[[(12aR)-3-methoxy-5-oxo-12,12a,13,14-tetrahydro-7H-isoquinolino[2,3-b][2]benzazepin-2-yl]oxymethyl]-5-[[(2R,5S)-2-methyl-5-[(4-methyl-4-sulfanylpentanoyl)amino]-4-oxohexanoyl]amino]phenyl]methoxy]-3-methyl-5-oxo-12,12a,13,14-tetrahydro-7H-isoquinolino[2,3-b][2]benzazepine-13-sulfonate (PubChem CID 158454318) has the molecular formula C60H68N4O11S2 and a molecular weight of 1085.35 g/mol. Its IUPAC name is methyl (12aS)-2-[[3-[[(12aR)-3-methoxy-5-oxo-12,12a,13,14-tetrahydro-7H-isoquinolino[2,3-b][2]benzazepin-2-yl]oxymethyl]-5-[[(2R,5S)-2-methyl-5-[(4-methyl-4-sulfanylpentanoyl)amino]-4-oxohexanoyl]amino]phenyl]methoxy]-3-methyl-5-oxo-12,12a,13,14-tetrahydro-7H-isoquinolino[2,3-b][2]benzazepine-13-sulfonate.

Molecular Properties

Compound Namemethyl (12aS)-2-[[3-[[(12aR)-3-methoxy-5-oxo-12,12a,13,14-tetrahydro-7H-isoquinolino[2,3-b][2]benzazepin-2-yl]oxymethyl]-5-[[(2R,5S)-2-methyl-5-[(4-methyl-4-sulfanylpentanoyl)amino]-4-oxohexanoyl]amino]phenyl]methoxy]-3-methyl-5-oxo-12,12a,13,14-tetrahydro-7H-isoquinolino[2,3-b][2]benzazepine-13-sulfonate
PubChem CID158454318
Molecular FormulaC60H68N4O11S2
Molecular Weight1085.35 g/mol
Exact Mass1084.43
IUPAC Namemethyl (12aS)-2-[[3-[[(12aR)-3-methoxy-5-oxo-12,12a,13,14-tetrahydro-7H-isoquinolino[2,3-b][2]benzazepin-2-yl]oxymethyl]-5-[[(2R,5S)-2-methyl-5-[(4-methyl-4-sulfanylpentanoyl)amino]-4-oxohexanoyl]amino]phenyl]methoxy]-3-methyl-5-oxo-12,12a,13,14-tetrahydro-7H-isoquinolino[2,3-b][2]benzazepine-13-sulfonate
SMILESCOc1cc2c(cc1OCc1cc(COc3cc4c(cc3C)C(=O)N3Cc5ccccc5C[C@H]3C(S(=O)(=O)OC)C4)cc(NC(=O)[C@H](C)CC(=O)[C@H](C)NC(=O)CCC(C)(C)S)c1)CC[C@@H]1Cc3ccccc3CN1C2=O
InChIInChI=1S/C60H68N4O11S2/c1-35-20-48-45(29-55(77(70,71)73-7)50-26-41-13-9-11-15-44(41)32-64(50)59(48)69)28-52(35)74-33-38-22-39(24-46(23-38)62-57(67)36(2)21-51(65)37(3)61-56(66)18-19-60(4,5)76)34-75-54-27-42-16-17-47-25-40-12-8-10-14-43(40)31-63(47)58(68)49(42)30-53(54)72-6/h8-15,20,22-24,27-28,30,36-37,47,50,55,76H,16-19,21,25-26,29,31-34H2,1-7H3,(H,61,66)(H,62,67)/t36-,37+,47-,50+,55?/m1/s1
InChIKeyOVAARDRHCZBKNO-FFNHBOHPSA-N
XLogP8.67
TPSA186.95 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds18
Heavy Atoms77
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001085.35
LogP ≤ 58.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze methyl (12aS)-2-[[3-[[(12aR)-3-methoxy-5-oxo-12,12a,13,14-tetrahydro-7H-isoquinolino[2,3-b][2]benzazepin-2-yl]oxymethyl]-5-[[(2R,5S)-2-methyl-5-[(4-methyl-4-sulfanylpentanoyl)amino]-4-oxohexanoyl]amino]phenyl]methoxy]-3-methyl-5-oxo-12,12a,13,14-tetrahydro-7H-isoquinolino[2,3-b][2]benzazepine-13-sulfonate with MolForge

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Related Compounds

(12aS)-9-[[3-[[(12aR)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]-5-[[(2R,5S)-2-methyl-5-[(4-methyl-4-sulfanylpentanoyl)amino]-4-oxohexanoyl]amino]phenyl]methoxy]-8-methyl-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepine-12-sulfonic acid
CID 159325449
methyl (12aS)-9-[[3-[[(12aR)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]-5-[[(2R,5S)-2-methyl-5-[[4-methyl-4-(4-oxohexyldisulfanyl)pentanoyl]amino]-4-oxohexanoyl]amino]phenyl]methoxy]-8-methyl-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepine-12-sulfonate
CID 158061236
(2S,5S)-N-[3-[[(12aR)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]-5-[[(12aS)-8-methyl-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]phenyl]-2-methyl-5-[[4-methyl-4-(4-oxohexyldisulfanyl)pentanoyl]amino]-4-oxohexanamide;methyl (12aS)-9-[[3-[[(12aR)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]-5-[[(2S,5S)-2-methyl-5-[[4-methyl-4-(4-oxohexyldisulfanyl)pentanoyl]amino]-4-oxohexanoyl]amino]phenyl]methoxy]-8-methyl-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepine-12-sulfonate
CID 158776181
(2R,5S)-N-[3-[[(12aS)-12-hydroxy-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]-5-[[(12aR)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]phenyl]-5-(4,4-dimethylpentanoylamino)-2,6-dimethyl-4-oxoheptanamide;(2R,5S)-N-[3-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[[(12aR)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]phenyl]-5-(4,4-dimethylpentanoylamino)-2,6-dimethyl-4-oxoheptanamide;(2S,5S)-N-[3-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[[(12aS)-8-methyl-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]phenyl]-5-(4,4-dimethylpentanoylamino)-2-methyl-4-oxohexanamide;methyl (12aS)-9-[[3-[[(12aR)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]-5-[[(2R,5S)-5-(4,4-dimethylpentanoylamino)-2,6-dimethyl-4-oxoheptanoyl]amino]phenyl]methoxy]-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepine-12-sulfonate
CID 162041531
(2S,5S)-N-[3-[[(12aS)-12-hydroxy-8-methyl-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]-5-[[(12aR)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]phenyl]-5-(4,4-dimethylpentanoylamino)-2-methyl-4-oxohexanamide;(2S,5S)-N-[3-[[(12aR)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-12-id-9-yl]oxymethyl]-5-[[(12aR)-8-methyl-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-12-id-9-yl]oxymethyl]phenyl]-5-(4,4-dimethylpentanoylamino)-2-methyl-4-oxohexanamide;(2S,5S)-N-[3-[[(12aR)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]-5-[[(12aS)-8-methyl-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]phenyl]-5-(4,4-dimethylpentanoylamino)-2-methyl-4-oxohexanamide;methyl (12aS)-9-[[3-[[(12aR)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]-5-[[(2S,5S)-5-(4,4-dimethylpentanoylamino)-2-methyl-4-oxohexanoyl]amino]phenyl]methoxy]-8-methyl-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepine-12-sulfonate;bis(yttrium)
CID 161091392
(2R,5S)-N-[3-[[(12aS)-12-hydroxy-8-methyl-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]-5-[[(12aR)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]phenyl]-2-methyl-5-[[4-methyl-4-(5-oxoheptan-2-yldisulfanyl)pentanoyl]amino]-4-oxohexanamide
CID 158144565
methyl (12aS)-9-[[3-[[(12aR)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]-5-[[(2S,5S)-5-[[4-[(3-methoxysulfonyl-4-oxohexyl)disulfanyl]-4-methylpentanoyl]amino]-2-methyl-4-oxohexanoyl]amino]phenyl]methoxy]-8-methyl-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepine-12-sulfonate;methyl 1-[[5-[[(2S,5S)-6-[3-[[(12aS)-12-hydroxy-8-methyl-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]-5-[[(12aR)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]anilino]-5-methyl-3,6-dioxohexan-2-yl]amino]-2-methyl-5-oxopentan-2-yl]disulfanyl]-4-oxohexane-3-sulfonate;methyl 1-[[5-[[(2S,5S)-6-[3-[[(12aR)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]-5-[[(12aS)-8-methyl-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]anilino]-5-methyl-3,6-dioxohexan-2-yl]amino]-2-methyl-5-oxopentan-2-yl]disulfanyl]-4-oxohexane-3-sulfonate
CID 158844674
(2R,5S)-N-[3-[[(12aR)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-12-id-9-yl]oxymethyl]-5-[[(12aR)-8-methyl-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-12-id-9-yl]oxymethyl]phenyl]-2-methyl-5-[[4-methyl-4-(4-oxohexyldisulfanyl)pentanoyl]amino]-4-oxohexanamide;(2R,5S)-N-[3-[[(12aR)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]-5-[[(12aS)-8-methyl-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]phenyl]-2-methyl-5-[[4-methyl-4-(4-oxohexyldisulfanyl)pentanoyl]amino]-4-oxohexanamide;methyl (12aS)-9-[[3-[[(12aR)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]-5-[[(2R,5S)-2-methyl-5-[[4-methyl-4-(4-oxohexyldisulfanyl)pentanoyl]amino]-4-oxohexanoyl]amino]phenyl]methoxy]-8-methyl-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepine-12-sulfonate;bis(yttrium)
CID 161173104
(2S,5S)-N-[3-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[[(12aS)-8-methyl-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]phenyl]-2-methyl-5-[[4-methyl-4-(4-oxohexyldisulfanyl)pentanoyl]amino]-4-oxohexanamide;(2S,5S)-N-[3-[[(12aR)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-12-id-9-yl]oxymethyl]-5-[[(12aR)-8-methyl-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-12-id-9-yl]oxymethyl]phenyl]-2-methyl-5-[[4-methyl-4-(4-oxohexyldisulfanyl)pentanoyl]amino]-4-oxohexanamide;(2S,5S)-N-[3-[[(12aR)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]-5-[[(12aS)-8-methyl-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]phenyl]-2-methyl-5-[[4-methyl-4-(4-oxohexyldisulfanyl)pentanoyl]amino]-4-oxohexanamide;methyl (12aS)-9-[[3-[[(12aR)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]-5-[[(2S,5S)-2-methyl-5-[[4-methyl-4-(4-oxohexyldisulfanyl)pentanoyl]amino]-4-oxohexanoyl]amino]phenyl]methoxy]-8-methyl-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepine-12-sulfonate;bis(yttrium)
CID 158850318
(2R,5S)-N-[3-[[(12aR)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]-5-[[(12aS)-8-methyl-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]phenyl]-5-(4,4-dimethylpentanoylamino)-2-methyl-4-oxohexanamide
CID 160616904
methyl (12aS)-9-[[3-[[(12aR)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]-5-[(2-methoxysulfonyl-4-sulfanylbutanoyl)amino]phenyl]methoxy]-8-methyl-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepine-12-sulfonate
CID 158837646
(12aS)-9-[[3-[[(12aR)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]-5-[(4-methyl-4-sulfanylpentanoyl)amino]phenyl]methoxy]-8-methyl-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepine-12-sulfonic acid
CID 160889160

Frequently Asked Questions

What is the IUPAC name of methyl (12aS)-2-[[3-[[(12aR)-3-methoxy-5-oxo-12,12a,13,14-tetrahydro-7H-isoquinolino[2,3-b][2]benzazepin-2-yl]oxymethyl]-5-[[(2R,5S)-2-methyl-5-[(4-methyl-4-sulfanylpentanoyl)amino]-4-oxohexanoyl]amino]phenyl]methoxy]-3-methyl-5-oxo-12,12a,13,14-tetrahydro-7H-isoquinolino[2,3-b][2]benzazepine-13-sulfonate?
The IUPAC name of methyl (12aS)-2-[[3-[[(12aR)-3-methoxy-5-oxo-12,12a,13,14-tetrahydro-7H-isoquinolino[2,3-b][2]benzazepin-2-yl]oxymethyl]-5-[[(2R,5S)-2-methyl-5-[(4-methyl-4-sulfanylpentanoyl)amino]-4-oxohexanoyl]amino]phenyl]methoxy]-3-methyl-5-oxo-12,12a,13,14-tetrahydro-7H-isoquinolino[2,3-b][2]benzazepine-13-sulfonate (CID 158454318) is methyl (12aS)-2-[[3-[[(12aR)-3-methoxy-5-oxo-12,12a,13,14-tetrahydro-7H-isoquinolino[2,3-b][2]benzazepin-2-yl]oxymethyl]-5-[[(2R,5S)-2-methyl-5-[(4-methyl-4-sulfanylpentanoyl)amino]-4-oxohexanoyl]amino]phenyl]methoxy]-3-methyl-5-oxo-12,12a,13,14-tetrahydro-7H-isoquinolino[2,3-b][2]benzazepine-13-sulfonate.
What is the SMILES notation for methyl (12aS)-2-[[3-[[(12aR)-3-methoxy-5-oxo-12,12a,13,14-tetrahydro-7H-isoquinolino[2,3-b][2]benzazepin-2-yl]oxymethyl]-5-[[(2R,5S)-2-methyl-5-[(4-methyl-4-sulfanylpentanoyl)amino]-4-oxohexanoyl]amino]phenyl]methoxy]-3-methyl-5-oxo-12,12a,13,14-tetrahydro-7H-isoquinolino[2,3-b][2]benzazepine-13-sulfonate?
The canonical SMILES for methyl (12aS)-2-[[3-[[(12aR)-3-methoxy-5-oxo-12,12a,13,14-tetrahydro-7H-isoquinolino[2,3-b][2]benzazepin-2-yl]oxymethyl]-5-[[(2R,5S)-2-methyl-5-[(4-methyl-4-sulfanylpentanoyl)amino]-4-oxohexanoyl]amino]phenyl]methoxy]-3-methyl-5-oxo-12,12a,13,14-tetrahydro-7H-isoquinolino[2,3-b][2]benzazepine-13-sulfonate is COc1cc2c(cc1OCc1cc(COc3cc4c(cc3C)C(=O)N3Cc5ccccc5C[C@H]3C(S(=O)(=O)OC)C4)cc(NC(=O)[C@H](C)CC(=O)[C@H](C)NC(=O)CCC(C)(C)S)c1)CC[C@@H]1Cc3ccccc3CN1C2=O.
What is the InChIKey of methyl (12aS)-2-[[3-[[(12aR)-3-methoxy-5-oxo-12,12a,13,14-tetrahydro-7H-isoquinolino[2,3-b][2]benzazepin-2-yl]oxymethyl]-5-[[(2R,5S)-2-methyl-5-[(4-methyl-4-sulfanylpentanoyl)amino]-4-oxohexanoyl]amino]phenyl]methoxy]-3-methyl-5-oxo-12,12a,13,14-tetrahydro-7H-isoquinolino[2,3-b][2]benzazepine-13-sulfonate?
The InChIKey is OVAARDRHCZBKNO-FFNHBOHPSA-N. The full InChI is InChI=1S/C60H68N4O11S2/c1-35-20-48-45(29-55(77(70,71)73-7)50-26-41-13-9-11-15-44(41)32-64(50)59(48)69)28-52(35)74-33-38-22-39(24-46(23-38)62-57(67)36(2)21-51(65)37(3)61-56(66)18-19-60(4,5)76)34-75-54-27-42-16-17-47-25-40-12-8-10-14-43(40)31-63(47)58(68)49(42)30-53(54)72-6/h8-15,20,22-24,27-28,30,36-37,47,50,55,76H,16-19,21,25-26,29,31-34H2,1-7H3,(H,61,66)(H,62,67)/t36-,37+,47-,50+,55?/m1/s1.
What are the key properties of methyl (12aS)-2-[[3-[[(12aR)-3-methoxy-5-oxo-12,12a,13,14-tetrahydro-7H-isoquinolino[2,3-b][2]benzazepin-2-yl]oxymethyl]-5-[[(2R,5S)-2-methyl-5-[(4-methyl-4-sulfanylpentanoyl)amino]-4-oxohexanoyl]amino]phenyl]methoxy]-3-methyl-5-oxo-12,12a,13,14-tetrahydro-7H-isoquinolino[2,3-b][2]benzazepine-13-sulfonate?
methyl (12aS)-2-[[3-[[(12aR)-3-methoxy-5-oxo-12,12a,13,14-tetrahydro-7H-isoquinolino[2,3-b][2]benzazepin-2-yl]oxymethyl]-5-[[(2R,5S)-2-methyl-5-[(4-methyl-4-sulfanylpentanoyl)amino]-4-oxohexanoyl]amino]phenyl]methoxy]-3-methyl-5-oxo-12,12a,13,14-tetrahydro-7H-isoquinolino[2,3-b][2]benzazepine-13-sulfonate has a molecular weight of 1085.35 g/mol, XLogP of 8.67, 18 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (12aS)-2-[[3-[[(12aR)-3-methoxy-5-oxo-12,12a,13,14-tetrahydro-7H-isoquinolino[2,3-b][2]benzazepin-2-yl]oxymethyl]-5-[[(2R,5S)-2-methyl-5-[(4-methyl-4-sulfanylpentanoyl)amino]-4-oxohexanoyl]amino]phenyl]methoxy]-3-methyl-5-oxo-12,12a,13,14-tetrahydro-7H-isoquinolino[2,3-b][2]benzazepine-13-sulfonate is sourced from PubChem (CID 158454318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).