(12aS)-9-[[3-[2-[2-[4-[(E)-N-[3-[3-(2,5-dioxo-3-sulfanylpyrrolidin-1-yl)propyl-hydroxyphosphoryl]propoxy]-C-methylcarbonimidoyl]phenoxy]ethoxy]ethoxy]phenyl]methoxy]-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepine-12-sulfonic acid

C46H53N4O14PS2 — CID 138607388

IUPAC(12aS)-9-[[3-[2-[2-[4-[(E)-N-[3-[3-(2,5-dioxo-3-sulfanylpyrrolidin-1-yl)propyl-hydroxyphosphoryl]propoxy]-C-methylcarbonimidoyl]phenoxy]ethoxy]ethoxy]phenyl]methoxy]-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepine-12-sulfonic acid
SMILESCOc1cc2c(cc1OCc1cccc(OCCOCCOc3ccc(/C(C)=N/OCCCP(=O)(O)CCCN4C(=O)CC(S)C4=O)cc3)c1)NC(S(=O)(=O)O)[C@@H]1Cc3ccccc3N1C2=O
InChIInChI=1S/C46H53N4O14PS2/c1-30(48-64-17-7-23-65(54,55)22-6-16-49-43(51)28-42(66)46(49)53)32-12-14-34(15-13-32)61-20-18-60-19-21-62-35-10-5-8-31(24-35)29-63-41-27-37-36(26-40(41)59-2)45(52)50-38-11-4-3-9-33(38)25-39(50)44(47-37)67(56,57)58/h3-5,8-15,24,26-27,39,42,44,47,66H,6-7,16-23,25,28-29H2,1-2H3,(H,54,55)(H,56,57,58)/b48-30+/t39-,42?,44?/m0/s1
InChIKeyYNNCUOMEJPVZBV-IHZVQCAHSA-N
MW981.05 g/mol
LogP5.81
Rot. Bonds23

About (12aS)-9-[[3-[2-[2-[4-[(E)-N-[3-[3-(2,5-dioxo-3-sulfanylpyrrolidin-1-yl)propyl-hydroxyphosphoryl]propoxy]-C-methylcarbonimidoyl]phenoxy]ethoxy]ethoxy]phenyl]methoxy]-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepine-12-sulfonic acid

(12aS)-9-[[3-[2-[2-[4-[(E)-N-[3-[3-(2,5-dioxo-3-sulfanylpyrrolidin-1-yl)propyl-hydroxyphosphoryl]propoxy]-C-methylcarbonimidoyl]phenoxy]ethoxy]ethoxy]phenyl]methoxy]-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepine-12-sulfonic acid (PubChem CID 138607388) has the molecular formula C46H53N4O14PS2 and a molecular weight of 981.05 g/mol. Its IUPAC name is (12aS)-9-[[3-[2-[2-[4-[(E)-N-[3-[3-(2,5-dioxo-3-sulfanylpyrrolidin-1-yl)propyl-hydroxyphosphoryl]propoxy]-C-methylcarbonimidoyl]phenoxy]ethoxy]ethoxy]phenyl]methoxy]-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepine-12-sulfonic acid.

Molecular Properties

Compound Name(12aS)-9-[[3-[2-[2-[4-[(E)-N-[3-[3-(2,5-dioxo-3-sulfanylpyrrolidin-1-yl)propyl-hydroxyphosphoryl]propoxy]-C-methylcarbonimidoyl]phenoxy]ethoxy]ethoxy]phenyl]methoxy]-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepine-12-sulfonic acid
PubChem CID138607388
Molecular FormulaC46H53N4O14PS2
Molecular Weight981.05 g/mol
Exact Mass980.27
IUPAC Name(12aS)-9-[[3-[2-[2-[4-[(E)-N-[3-[3-(2,5-dioxo-3-sulfanylpyrrolidin-1-yl)propyl-hydroxyphosphoryl]propoxy]-C-methylcarbonimidoyl]phenoxy]ethoxy]ethoxy]phenyl]methoxy]-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepine-12-sulfonic acid
SMILESCOc1cc2c(cc1OCc1cccc(OCCOCCOc3ccc(/C(C)=N/OCCCP(=O)(O)CCCN4C(=O)CC(S)C4=O)cc3)c1)NC(S(=O)(=O)O)[C@@H]1Cc3ccccc3N1C2=O
InChIInChI=1S/C46H53N4O14PS2/c1-30(48-64-17-7-23-65(54,55)22-6-16-49-43(51)28-42(66)46(49)53)32-12-14-34(15-13-32)61-20-18-60-19-21-62-35-10-5-8-31(24-35)29-63-41-27-37-36(26-40(41)59-2)45(52)50-38-11-4-3-9-33(38)25-39(50)44(47-37)67(56,57)58/h3-5,8-15,24,26-27,39,42,44,47,66H,6-7,16-23,25,28-29H2,1-2H3,(H,54,55)(H,56,57,58)/b48-30+/t39-,42?,44?/m0/s1
InChIKeyYNNCUOMEJPVZBV-IHZVQCAHSA-N
XLogP5.81
TPSA229.13 Ų
H-Bond Donors4
H-Bond Acceptors15
Rotatable Bonds23
Heavy Atoms67
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500981.05
LogP ≤ 55.81
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (12aS)-9-[[3-[2-[2-[4-[(E)-N-[3-[3-(2,5-dioxo-3-sulfanylpyrrolidin-1-yl)propyl-hydroxyphosphoryl]propoxy]-C-methylcarbonimidoyl]phenoxy]ethoxy]ethoxy]phenyl]methoxy]-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepine-12-sulfonic acid?
The IUPAC name of (12aS)-9-[[3-[2-[2-[4-[(E)-N-[3-[3-(2,5-dioxo-3-sulfanylpyrrolidin-1-yl)propyl-hydroxyphosphoryl]propoxy]-C-methylcarbonimidoyl]phenoxy]ethoxy]ethoxy]phenyl]methoxy]-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepine-12-sulfonic acid (CID 138607388) is (12aS)-9-[[3-[2-[2-[4-[(E)-N-[3-[3-(2,5-dioxo-3-sulfanylpyrrolidin-1-yl)propyl-hydroxyphosphoryl]propoxy]-C-methylcarbonimidoyl]phenoxy]ethoxy]ethoxy]phenyl]methoxy]-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepine-12-sulfonic acid.
What is the SMILES notation for (12aS)-9-[[3-[2-[2-[4-[(E)-N-[3-[3-(2,5-dioxo-3-sulfanylpyrrolidin-1-yl)propyl-hydroxyphosphoryl]propoxy]-C-methylcarbonimidoyl]phenoxy]ethoxy]ethoxy]phenyl]methoxy]-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepine-12-sulfonic acid?
The canonical SMILES for (12aS)-9-[[3-[2-[2-[4-[(E)-N-[3-[3-(2,5-dioxo-3-sulfanylpyrrolidin-1-yl)propyl-hydroxyphosphoryl]propoxy]-C-methylcarbonimidoyl]phenoxy]ethoxy]ethoxy]phenyl]methoxy]-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepine-12-sulfonic acid is COc1cc2c(cc1OCc1cccc(OCCOCCOc3ccc(/C(C)=N/OCCCP(=O)(O)CCCN4C(=O)CC(S)C4=O)cc3)c1)NC(S(=O)(=O)O)[C@@H]1Cc3ccccc3N1C2=O.
What is the InChIKey of (12aS)-9-[[3-[2-[2-[4-[(E)-N-[3-[3-(2,5-dioxo-3-sulfanylpyrrolidin-1-yl)propyl-hydroxyphosphoryl]propoxy]-C-methylcarbonimidoyl]phenoxy]ethoxy]ethoxy]phenyl]methoxy]-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepine-12-sulfonic acid?
The InChIKey is YNNCUOMEJPVZBV-IHZVQCAHSA-N. The full InChI is InChI=1S/C46H53N4O14PS2/c1-30(48-64-17-7-23-65(54,55)22-6-16-49-43(51)28-42(66)46(49)53)32-12-14-34(15-13-32)61-20-18-60-19-21-62-35-10-5-8-31(24-35)29-63-41-27-37-36(26-40(41)59-2)45(52)50-38-11-4-3-9-33(38)25-39(50)44(47-37)67(56,57)58/h3-5,8-15,24,26-27,39,42,44,47,66H,6-7,16-23,25,28-29H2,1-2H3,(H,54,55)(H,56,57,58)/b48-30+/t39-,42?,44?/m0/s1.
What are the key properties of (12aS)-9-[[3-[2-[2-[4-[(E)-N-[3-[3-(2,5-dioxo-3-sulfanylpyrrolidin-1-yl)propyl-hydroxyphosphoryl]propoxy]-C-methylcarbonimidoyl]phenoxy]ethoxy]ethoxy]phenyl]methoxy]-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepine-12-sulfonic acid?
(12aS)-9-[[3-[2-[2-[4-[(E)-N-[3-[3-(2,5-dioxo-3-sulfanylpyrrolidin-1-yl)propyl-hydroxyphosphoryl]propoxy]-C-methylcarbonimidoyl]phenoxy]ethoxy]ethoxy]phenyl]methoxy]-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepine-12-sulfonic acid has a molecular weight of 981.05 g/mol, XLogP of 5.81, 23 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for (12aS)-9-[[3-[2-[2-[4-[(E)-N-[3-[3-(2,5-dioxo-3-sulfanylpyrrolidin-1-yl)propyl-hydroxyphosphoryl]propoxy]-C-methylcarbonimidoyl]phenoxy]ethoxy]ethoxy]phenyl]methoxy]-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepine-12-sulfonic acid is sourced from PubChem (CID 138607388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).