methyl 1-[3-[[(12aS)-12-hydroxy-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]-5-[[(12aS)-12-hydroxy-8-methyl-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]anilino]-4-[(2-methyl-5-oxoheptan-2-yl)disulfanyl]-1-oxobutane-2-sulfonate

Name: methyl 1-[3-[[(12aS)-12-hydroxy-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]-5-[[(12aS)-12-hydroxy-8-methyl-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]anilino]-4-[(2-methyl-5-oxoheptan-2-yl)disulfanyl]-1-oxobutane-2-sulfonate — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

C57H63N3O12S3 — CID 159172857

IUPACmethyl 1-[3-[[(12aS)-12-hydroxy-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]-5-[[(12aS)-12-hydroxy-8-methyl-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]anilino]-4-[(2-methyl-5-oxoheptan-2-yl)disulfanyl]-1-oxobutane-2-sulfonate

SMILESCCC(=O)CCC(C)(C)SSCCC(C(=O)Nc1cc(COc2cc3c(cc2C)C(=O)N2c4ccccc4C[C@H]2C(O)C3)cc(COc2cc3c(cc2OC)C(=O)N2c4ccccc4C[C@H]2C(O)C3)c1)S(=O)(=O)OC

InChIInChI=1S/C57H63N3O12S3/c1-7-41(61)16-18-57(3,4)74-73-19-17-53(75(67,68)70-6)54(64)58-40-22-34(31-71-50-28-38-26-48(62)46-24-36-12-8-10-14-44(36)59(46)55(65)42(38)20-33(50)2)21-35(23-40)32-72-52-29-39-27-49(63)47-25-37-13-9-11-15-45(37)60(47)56(66)43(39)30-51(52)69-5/h8-15,20-23,28-30,46-49,53,62-63H,7,16-19,24-27,31-32H2,1-6H3,(H,58,64)/t46-,47-,48?,49?,53?/m0/s1

InChIKeyTWTWYKYGOOZXGP-AQXUCENFSA-N

MW1078.34 g/mol

LogP8.73

Rot. Bonds20

About methyl 1-[3-[[(12aS)-12-hydroxy-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]-5-[[(12aS)-12-hydroxy-8-methyl-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]anilino]-4-[(2-methyl-5-oxoheptan-2-yl)disulfanyl]-1-oxobutane-2-sulfonate

methyl 1-[3-[[(12aS)-12-hydroxy-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]-5-[[(12aS)-12-hydroxy-8-methyl-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]anilino]-4-[(2-methyl-5-oxoheptan-2-yl)disulfanyl]-1-oxobutane-2-sulfonate (PubChem CID 159172857) has the molecular formula C57H63N3O12S3 and a molecular weight of 1078.34 g/mol. Its IUPAC name is methyl 1-[3-[[(12aS)-12-hydroxy-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]-5-[[(12aS)-12-hydroxy-8-methyl-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]anilino]-4-[(2-methyl-5-oxoheptan-2-yl)disulfanyl]-1-oxobutane-2-sulfonate.

Molecular Properties

Compound Name	methyl 1-[3-[[(12aS)-12-hydroxy-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]-5-[[(12aS)-12-hydroxy-8-methyl-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]anilino]-4-[(2-methyl-5-oxoheptan-2-yl)disulfanyl]-1-oxobutane-2-sulfonate
PubChem CID	159172857
Molecular Formula	C57H63N3O12S3
Molecular Weight	1078.34 g/mol
Exact Mass	1077.36
IUPAC Name	methyl 1-[3-[[(12aS)-12-hydroxy-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]-5-[[(12aS)-12-hydroxy-8-methyl-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]anilino]-4-[(2-methyl-5-oxoheptan-2-yl)disulfanyl]-1-oxobutane-2-sulfonate
SMILES	CCC(=O)CCC(C)(C)SSCCC(C(=O)Nc1cc(COc2cc3c(cc2C)C(=O)N2c4ccccc4C[C@H]2C(O)C3)cc(COc2cc3c(cc2OC)C(=O)N2c4ccccc4C[C@H]2C(O)C3)c1)S(=O)(=O)OC
InChI	InChI=1S/C57H63N3O12S3/c1-7-41(61)16-18-57(3,4)74-73-19-17-53(75(67,68)70-6)54(64)58-40-22-34(31-71-50-28-38-26-48(62)46-24-36-12-8-10-14-44(36)59(46)55(65)42(38)20-33(50)2)21-35(23-40)32-72-52-29-39-27-49(63)47-25-37-13-9-11-15-45(37)60(47)56(66)43(39)30-51(52)69-5/h8-15,20-23,28-30,46-49,53,62-63H,7,16-19,24-27,31-32H2,1-6H3,(H,58,64)/t46-,47-,48?,49?,53?/m0/s1
InChIKey	TWTWYKYGOOZXGP-AQXUCENFSA-N
XLogP	8.73
TPSA	198.31 Å²
H-Bond Donors	3
H-Bond Acceptors	14
Rotatable Bonds	20
Heavy Atoms	75
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1078.34
LogP ≤ 5	8.73
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Analyze methyl 1-[3-[[(12aS)-12-hydroxy-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]-5-[[(12aS)-12-hydroxy-8-methyl-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]anilino]-4-[(2-methyl-5-oxoheptan-2-yl)disulfanyl]-1-oxobutane-2-sulfonate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 1-[3-[[(12aS)-12-hydroxy-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]-5-[[(12aS)-12-hydroxy-8-methyl-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]anilino]-4-[(2-methyl-5-oxoheptan-2-yl)disulfanyl]-1-oxobutane-2-sulfonate?

The IUPAC name of methyl 1-[3-[[(12aS)-12-hydroxy-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]-5-[[(12aS)-12-hydroxy-8-methyl-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]anilino]-4-[(2-methyl-5-oxoheptan-2-yl)disulfanyl]-1-oxobutane-2-sulfonate (CID 159172857) is methyl 1-[3-[[(12aS)-12-hydroxy-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]-5-[[(12aS)-12-hydroxy-8-methyl-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]anilino]-4-[(2-methyl-5-oxoheptan-2-yl)disulfanyl]-1-oxobutane-2-sulfonate.

What is the SMILES notation for methyl 1-[3-[[(12aS)-12-hydroxy-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]-5-[[(12aS)-12-hydroxy-8-methyl-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]anilino]-4-[(2-methyl-5-oxoheptan-2-yl)disulfanyl]-1-oxobutane-2-sulfonate?

The canonical SMILES for methyl 1-[3-[[(12aS)-12-hydroxy-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]-5-[[(12aS)-12-hydroxy-8-methyl-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]anilino]-4-[(2-methyl-5-oxoheptan-2-yl)disulfanyl]-1-oxobutane-2-sulfonate is CCC(=O)CCC(C)(C)SSCCC(C(=O)Nc1cc(COc2cc3c(cc2C)C(=O)N2c4ccccc4C[C@H]2C(O)C3)cc(COc2cc3c(cc2OC)C(=O)N2c4ccccc4C[C@H]2C(O)C3)c1)S(=O)(=O)OC.

What is the InChIKey of methyl 1-[3-[[(12aS)-12-hydroxy-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]-5-[[(12aS)-12-hydroxy-8-methyl-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]anilino]-4-[(2-methyl-5-oxoheptan-2-yl)disulfanyl]-1-oxobutane-2-sulfonate?

The InChIKey is TWTWYKYGOOZXGP-AQXUCENFSA-N. The full InChI is InChI=1S/C57H63N3O12S3/c1-7-41(61)16-18-57(3,4)74-73-19-17-53(75(67,68)70-6)54(64)58-40-22-34(31-71-50-28-38-26-48(62)46-24-36-12-8-10-14-44(36)59(46)55(65)42(38)20-33(50)2)21-35(23-40)32-72-52-29-39-27-49(63)47-25-37-13-9-11-15-45(37)60(47)56(66)43(39)30-51(52)69-5/h8-15,20-23,28-30,46-49,53,62-63H,7,16-19,24-27,31-32H2,1-6H3,(H,58,64)/t46-,47-,48?,49?,53?/m0/s1.

What are the key properties of methyl 1-[3-[[(12aS)-12-hydroxy-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]-5-[[(12aS)-12-hydroxy-8-methyl-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]anilino]-4-[(2-methyl-5-oxoheptan-2-yl)disulfanyl]-1-oxobutane-2-sulfonate?

Where does this data come from?

All data for methyl 1-[3-[[(12aS)-12-hydroxy-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]-5-[[(12aS)-12-hydroxy-8-methyl-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]anilino]-4-[(2-methyl-5-oxoheptan-2-yl)disulfanyl]-1-oxobutane-2-sulfonate is sourced from PubChem (CID 159172857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).