[3-(4-methoxybutanoyl)-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]methyl (6aS)-3-[5-[[(6aS)-6-hydroxy-2-methyl-8-methylidene-11-oxo-5-[[3-pentanoyl-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]methoxycarbonyl]-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-6-hydroxy-2-methoxy-8-methylidene-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate — IUPAC name, SMILES, InChIKey & properties

Name: [3-(4-methoxybutanoyl)-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]methyl (6aS)-3-[5-[[(6aS)-6-hydroxy-2-methyl-8-methylidene-11-oxo-5-[[3-pentanoyl-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]methoxycarbonyl]-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-6-hydroxy-2-methoxy-8-methylidene-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

About [3-(4-methoxybutanoyl)-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]methyl (6aS)-3-[5-[[(6aS)-6-hydroxy-2-methyl-8-methylidene-11-oxo-5-[[3-pentanoyl-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]methoxycarbonyl]-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-6-hydroxy-2-methoxy-8-methylidene-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate

[3-(4-methoxybutanoyl)-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]methyl (6aS)-3-[5-[[(6aS)-6-hydroxy-2-methyl-8-methylidene-11-oxo-5-[[3-pentanoyl-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]methoxycarbonyl]-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-6-hydroxy-2-methoxy-8-methylidene-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate (PubChem CID 161044743) has the molecular formula C69H84N4O24 and a molecular weight of 1353.43 g/mol. Its IUPAC name is [3-(4-methoxybutanoyl)-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]methyl (6aS)-3-[5-[[(6aS)-6-hydroxy-2-methyl-8-methylidene-11-oxo-5-[[3-pentanoyl-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]methoxycarbonyl]-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-6-hydroxy-2-methoxy-8-methylidene-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate.

Molecular Properties

Compound Name	[3-(4-methoxybutanoyl)-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]methyl (6aS)-3-[5-[[(6aS)-6-hydroxy-2-methyl-8-methylidene-11-oxo-5-[[3-pentanoyl-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]methoxycarbonyl]-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-6-hydroxy-2-methoxy-8-methylidene-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate
PubChem CID	161044743
Molecular Formula	C69H84N4O24
Molecular Weight	1353.43 g/mol
Exact Mass	1352.55
IUPAC Name	[3-(4-methoxybutanoyl)-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]methyl (6aS)-3-[5-[[(6aS)-6-hydroxy-2-methyl-8-methylidene-11-oxo-5-[[3-pentanoyl-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]methoxycarbonyl]-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-6-hydroxy-2-methoxy-8-methylidene-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate
SMILES	C=C1C[C@H]2C(O)N(C(=O)OCc3ccc(O[C@@H]4OC[C@@H](O)[C@H](O)[C@H]4O)c(C(=O)CCCC)c3)c3cc(OCCCCCOc4cc5c(cc4OC)C(=O)N4CC(=C)C[C@H]4C(O)N5C(=O)OCc4ccc(O[C@@H]5OC[C@@H](O)[C@H](O)[C@H]5O)c(C(=O)CCCOC)c4)c(C)cc3C(=O)N2C1
InChI	InChI=1S/C69H84N4O24/c1-7-8-13-49(74)43-25-39(15-17-53(43)96-66-60(80)58(78)51(76)34-92-66)32-94-68(86)72-45-28-55(38(4)24-41(45)62(82)70-30-36(2)22-47(70)64(72)84)90-20-10-9-11-21-91-57-29-46-42(27-56(57)89-6)63(83)71-31-37(3)23-48(71)65(85)73(46)69(87)95-33-40-16-18-54(44(26-40)50(75)14-12-19-88-5)97-67-61(81)59(79)52(77)35-93-67/h15-18,24-29,47-48,51-52,58-61,64-67,76-81,84-85H,2-3,7-14,19-23,30-35H2,1,4-6H3/t47-,48-,51+,52+,58-,59-,60+,61+,64?,65?,66-,67-/m0/s1
InChIKey	FNURSLITOCXLNY-RUGAOXRPSA-N
XLogP	4.74
TPSA	369.52 Å²
H-Bond Donors	8
H-Bond Acceptors	24
Rotatable Bonds	26
Heavy Atoms	97
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1353.43
LogP ≤ 5	4.74
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

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

Analyze [3-(4-methoxybutanoyl)-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]methyl (6aS)-3-[5-[[(6aS)-6-hydroxy-2-methyl-8-methylidene-11-oxo-5-[[3-pentanoyl-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]methoxycarbonyl]-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-6-hydroxy-2-methoxy-8-methylidene-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate with MolForge

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Related Compounds

Frequently Asked Questions

What is the IUPAC name of [3-(4-methoxybutanoyl)-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]methyl (6aS)-3-[5-[[(6aS)-6-hydroxy-2-methyl-8-methylidene-11-oxo-5-[[3-pentanoyl-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]methoxycarbonyl]-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-6-hydroxy-2-methoxy-8-methylidene-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate?

The IUPAC name of [3-(4-methoxybutanoyl)-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]methyl (6aS)-3-[5-[[(6aS)-6-hydroxy-2-methyl-8-methylidene-11-oxo-5-[[3-pentanoyl-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]methoxycarbonyl]-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-6-hydroxy-2-methoxy-8-methylidene-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate (CID 161044743) is [3-(4-methoxybutanoyl)-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]methyl (6aS)-3-[5-[[(6aS)-6-hydroxy-2-methyl-8-methylidene-11-oxo-5-[[3-pentanoyl-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]methoxycarbonyl]-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-6-hydroxy-2-methoxy-8-methylidene-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate.

What is the SMILES notation for [3-(4-methoxybutanoyl)-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]methyl (6aS)-3-[5-[[(6aS)-6-hydroxy-2-methyl-8-methylidene-11-oxo-5-[[3-pentanoyl-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]methoxycarbonyl]-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-6-hydroxy-2-methoxy-8-methylidene-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate?

The canonical SMILES for [3-(4-methoxybutanoyl)-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]methyl (6aS)-3-[5-[[(6aS)-6-hydroxy-2-methyl-8-methylidene-11-oxo-5-[[3-pentanoyl-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]methoxycarbonyl]-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-6-hydroxy-2-methoxy-8-methylidene-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate is C=C1C[C@H]2C(O)N(C(=O)OCc3ccc(O[C@@H]4OC[C@@H](O)[C@H](O)[C@H]4O)c(C(=O)CCCC)c3)c3cc(OCCCCCOc4cc5c(cc4OC)C(=O)N4CC(=C)C[C@H]4C(O)N5C(=O)OCc4ccc(O[C@@H]5OC[C@@H](O)[C@H](O)[C@H]5O)c(C(=O)CCCOC)c4)c(C)cc3C(=O)N2C1.

What is the InChIKey of [3-(4-methoxybutanoyl)-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]methyl (6aS)-3-[5-[[(6aS)-6-hydroxy-2-methyl-8-methylidene-11-oxo-5-[[3-pentanoyl-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]methoxycarbonyl]-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-6-hydroxy-2-methoxy-8-methylidene-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate?

The InChIKey is FNURSLITOCXLNY-RUGAOXRPSA-N. The full InChI is InChI=1S/C69H84N4O24/c1-7-8-13-49(74)43-25-39(15-17-53(43)96-66-60(80)58(78)51(76)34-92-66)32-94-68(86)72-45-28-55(38(4)24-41(45)62(82)70-30-36(2)22-47(70)64(72)84)90-20-10-9-11-21-91-57-29-46-42(27-56(57)89-6)63(83)71-31-37(3)23-48(71)65(85)73(46)69(87)95-33-40-16-18-54(44(26-40)50(75)14-12-19-88-5)97-67-61(81)59(79)52(77)35-93-67/h15-18,24-29,47-48,51-52,58-61,64-67,76-81,84-85H,2-3,7-14,19-23,30-35H2,1,4-6H3/t47-,48-,51+,52+,58-,59-,60+,61+,64?,65?,66-,67-/m0/s1.

What are the key properties of [3-(4-methoxybutanoyl)-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]methyl (6aS)-3-[5-[[(6aS)-6-hydroxy-2-methyl-8-methylidene-11-oxo-5-[[3-pentanoyl-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]methoxycarbonyl]-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-6-hydroxy-2-methoxy-8-methylidene-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate?

Where does this data come from?

All data for [3-(4-methoxybutanoyl)-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]methyl (6aS)-3-[5-[[(6aS)-6-hydroxy-2-methyl-8-methylidene-11-oxo-5-[[3-pentanoyl-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]methoxycarbonyl]-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-6-hydroxy-2-methoxy-8-methylidene-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate is sourced from PubChem (CID 161044743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).