(6aS)-3-hydroxy-2-methoxy-8-methylidene-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-11-one;S-[5-[[(6aS)-2-methoxy-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]-3-[2-[[(6aS)-2-methoxy-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]ethyl]pentyl] ethanethioate;S-[5-hydroxy-3-(2-hydroxyethyl)pentyl] ethanethioate

C60H74N6O13S2 — CID 159111749

IUPAC(6aS)-3-hydroxy-2-methoxy-8-methylidene-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-11-one;S-[5-[[(6aS)-2-methoxy-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]-3-[2-[[(6aS)-2-methoxy-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]ethyl]pentyl] ethanethioate;S-[5-hydroxy-3-(2-hydroxyethyl)pentyl] ethanethioate
SMILESC=C1C[C@H]2C=Nc3cc(O)c(OC)cc3C(=O)N2C1.C=C1C[C@H]2C=Nc3cc(OCCC(CCOc4cc5c(cc4OC)C(=O)N4CC(=C)C[C@H]4C=N5)CCSC(C)=O)c(OC)cc3C(=O)N2C1.CC(=O)SCCC(CCO)CCO
InChIInChI=1S/C37H42N4O7S.C14H14N2O3.C9H18O3S/c1-22-12-26-18-38-30-16-34(32(45-4)14-28(30)36(43)40(26)20-22)47-9-6-25(8-11-49-24(3)42)7-10-48-35-17-31-29(15-33(35)46-5)37(44)41-21-23(2)13-27(41)19-39-31;1-8-3-9-6-15-11-5-12(17)13(19-2)4-10(11)14(18)16(9)7-8;1-8(12)13-7-4-9(2-5-10)3-6-11/h14-19,25-27H,1-2,6-13,20-21H2,3-5H3;4-6,9,17H,1,3,7H2,2H3;9-11H,2-7H2,1H3/t26-,27-;9-;/m00./s1
InChIKeyKEOXFTSKNNGVGC-BHDWBZRVSA-N
MW1151.41 g/mol
LogP9.13
Rot. Bonds21

About (6aS)-3-hydroxy-2-methoxy-8-methylidene-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-11-one;S-[5-[[(6aS)-2-methoxy-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]-3-[2-[[(6aS)-2-methoxy-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]ethyl]pentyl] ethanethioate;S-[5-hydroxy-3-(2-hydroxyethyl)pentyl] ethanethioate

(6aS)-3-hydroxy-2-methoxy-8-methylidene-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-11-one;S-[5-[[(6aS)-2-methoxy-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]-3-[2-[[(6aS)-2-methoxy-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]ethyl]pentyl] ethanethioate;S-[5-hydroxy-3-(2-hydroxyethyl)pentyl] ethanethioate (PubChem CID 159111749) has the molecular formula C60H74N6O13S2 and a molecular weight of 1151.41 g/mol. Its IUPAC name is (6aS)-3-hydroxy-2-methoxy-8-methylidene-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-11-one;S-[5-[[(6aS)-2-methoxy-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]-3-[2-[[(6aS)-2-methoxy-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]ethyl]pentyl] ethanethioate;S-[5-hydroxy-3-(2-hydroxyethyl)pentyl] ethanethioate.

Molecular Properties

Compound Name(6aS)-3-hydroxy-2-methoxy-8-methylidene-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-11-one;S-[5-[[(6aS)-2-methoxy-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]-3-[2-[[(6aS)-2-methoxy-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]ethyl]pentyl] ethanethioate;S-[5-hydroxy-3-(2-hydroxyethyl)pentyl] ethanethioate
PubChem CID159111749
Molecular FormulaC60H74N6O13S2
Molecular Weight1151.41 g/mol
Exact Mass1150.48
IUPAC Name(6aS)-3-hydroxy-2-methoxy-8-methylidene-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-11-one;S-[5-[[(6aS)-2-methoxy-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]-3-[2-[[(6aS)-2-methoxy-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]ethyl]pentyl] ethanethioate;S-[5-hydroxy-3-(2-hydroxyethyl)pentyl] ethanethioate
SMILESC=C1C[C@H]2C=Nc3cc(O)c(OC)cc3C(=O)N2C1.C=C1C[C@H]2C=Nc3cc(OCCC(CCOc4cc5c(cc4OC)C(=O)N4CC(=C)C[C@H]4C=N5)CCSC(C)=O)c(OC)cc3C(=O)N2C1.CC(=O)SCCC(CCO)CCO
InChIInChI=1S/C37H42N4O7S.C14H14N2O3.C9H18O3S/c1-22-12-26-18-38-30-16-34(32(45-4)14-28(30)36(43)40(26)20-22)47-9-6-25(8-11-49-24(3)42)7-10-48-35-17-31-29(15-33(35)46-5)37(44)41-21-23(2)13-27(41)19-39-31;1-8-3-9-6-15-11-5-12(17)13(19-2)4-10(11)14(18)16(9)7-8;1-8(12)13-7-4-9(2-5-10)3-6-11/h14-19,25-27H,1-2,6-13,20-21H2,3-5H3;4-6,9,17H,1,3,7H2,2H3;9-11H,2-7H2,1H3/t26-,27-;9-;/m00./s1
InChIKeyKEOXFTSKNNGVGC-BHDWBZRVSA-N
XLogP9.13
TPSA238.99 Ų
H-Bond Donors3
H-Bond Acceptors18
Rotatable Bonds21
Heavy Atoms81
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001151.41
LogP ≤ 59.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

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

Analyze (6aS)-3-hydroxy-2-methoxy-8-methylidene-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-11-one;S-[5-[[(6aS)-2-methoxy-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]-3-[2-[[(6aS)-2-methoxy-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]ethyl]pentyl] ethanethioate;S-[5-hydroxy-3-(2-hydroxyethyl)pentyl] ethanethioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[5-[[(6aS)-2-methoxy-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-2-methoxy-8-methylidene-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-11-one
CID 145288068
2-methoxy-8-methylidene-3-propoxy-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-11-one
CID 77427552
2-methoxy-3-[(2-methoxy-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl)oxymethoxy]-8-methylidene-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-11-one
CID 20613233
2-methoxy-3-[3-[(2-methoxy-8-methylidene-6a,7,9,11-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl)oxy]propoxy]-8-methylidene-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-11-one
CID 171429669
(6aS)-3-[[3-[[(6aS)-2-methoxy-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]-5-(bromomethyl)phenyl]methoxy]-2-methoxy-8-methylidene-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-11-one
CID 153286514
methyl 3-[3,5-bis[[(6aS)-2-methoxy-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]phenyl]propanoate
CID 59615968
CID 158386217
CID 158386217
3-[3-[[(6aS)-2-methoxy-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-6-hydroxy-2-methoxy-8-methylidene-5-propan-2-yl-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one
CID 172576588
(6aS)-3-[[3-[[(6aS)-2-methoxy-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]-5-piperidin-1-ylphenyl]methoxy]-2-methoxy-8-methylidene-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-11-one
CID 157210809
3-[3-[[(6aS)-2-methyl-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-2-methyl-8-methylidene-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-11-one
CID 164799599
6-hydroxy-2-methoxy-3-[5-[(2-methoxy-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl)oxy]pentoxy]-8-methylidene-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-5-carbaldehyde
CID 177008200
(7S)-8-cyclopropyl-14-methoxy-13-[5-[(2-methoxy-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl)oxy]pentoxy]-10-methyl-5-methylidene-3,10-diazatricyclo[9.4.0.03,7]pentadeca-1(15),11,13-trien-2-one
CID 134533901

Frequently Asked Questions

What is the IUPAC name of (6aS)-3-hydroxy-2-methoxy-8-methylidene-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-11-one;S-[5-[[(6aS)-2-methoxy-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]-3-[2-[[(6aS)-2-methoxy-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]ethyl]pentyl] ethanethioate;S-[5-hydroxy-3-(2-hydroxyethyl)pentyl] ethanethioate?
The IUPAC name of (6aS)-3-hydroxy-2-methoxy-8-methylidene-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-11-one;S-[5-[[(6aS)-2-methoxy-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]-3-[2-[[(6aS)-2-methoxy-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]ethyl]pentyl] ethanethioate;S-[5-hydroxy-3-(2-hydroxyethyl)pentyl] ethanethioate (CID 159111749) is (6aS)-3-hydroxy-2-methoxy-8-methylidene-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-11-one;S-[5-[[(6aS)-2-methoxy-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]-3-[2-[[(6aS)-2-methoxy-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]ethyl]pentyl] ethanethioate;S-[5-hydroxy-3-(2-hydroxyethyl)pentyl] ethanethioate.
What is the SMILES notation for (6aS)-3-hydroxy-2-methoxy-8-methylidene-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-11-one;S-[5-[[(6aS)-2-methoxy-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]-3-[2-[[(6aS)-2-methoxy-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]ethyl]pentyl] ethanethioate;S-[5-hydroxy-3-(2-hydroxyethyl)pentyl] ethanethioate?
The canonical SMILES for (6aS)-3-hydroxy-2-methoxy-8-methylidene-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-11-one;S-[5-[[(6aS)-2-methoxy-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]-3-[2-[[(6aS)-2-methoxy-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]ethyl]pentyl] ethanethioate;S-[5-hydroxy-3-(2-hydroxyethyl)pentyl] ethanethioate is C=C1C[C@H]2C=Nc3cc(O)c(OC)cc3C(=O)N2C1.C=C1C[C@H]2C=Nc3cc(OCCC(CCOc4cc5c(cc4OC)C(=O)N4CC(=C)C[C@H]4C=N5)CCSC(C)=O)c(OC)cc3C(=O)N2C1.CC(=O)SCCC(CCO)CCO.
What is the InChIKey of (6aS)-3-hydroxy-2-methoxy-8-methylidene-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-11-one;S-[5-[[(6aS)-2-methoxy-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]-3-[2-[[(6aS)-2-methoxy-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]ethyl]pentyl] ethanethioate;S-[5-hydroxy-3-(2-hydroxyethyl)pentyl] ethanethioate?
The InChIKey is KEOXFTSKNNGVGC-BHDWBZRVSA-N. The full InChI is InChI=1S/C37H42N4O7S.C14H14N2O3.C9H18O3S/c1-22-12-26-18-38-30-16-34(32(45-4)14-28(30)36(43)40(26)20-22)47-9-6-25(8-11-49-24(3)42)7-10-48-35-17-31-29(15-33(35)46-5)37(44)41-21-23(2)13-27(41)19-39-31;1-8-3-9-6-15-11-5-12(17)13(19-2)4-10(11)14(18)16(9)7-8;1-8(12)13-7-4-9(2-5-10)3-6-11/h14-19,25-27H,1-2,6-13,20-21H2,3-5H3;4-6,9,17H,1,3,7H2,2H3;9-11H,2-7H2,1H3/t26-,27-;9-;/m00./s1.
What are the key properties of (6aS)-3-hydroxy-2-methoxy-8-methylidene-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-11-one;S-[5-[[(6aS)-2-methoxy-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]-3-[2-[[(6aS)-2-methoxy-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]ethyl]pentyl] ethanethioate;S-[5-hydroxy-3-(2-hydroxyethyl)pentyl] ethanethioate?
(6aS)-3-hydroxy-2-methoxy-8-methylidene-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-11-one;S-[5-[[(6aS)-2-methoxy-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]-3-[2-[[(6aS)-2-methoxy-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]ethyl]pentyl] ethanethioate;S-[5-hydroxy-3-(2-hydroxyethyl)pentyl] ethanethioate has a molecular weight of 1151.41 g/mol, XLogP of 9.13, 21 rotatable bonds, 3 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for (6aS)-3-hydroxy-2-methoxy-8-methylidene-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-11-one;S-[5-[[(6aS)-2-methoxy-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]-3-[2-[[(6aS)-2-methoxy-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]ethyl]pentyl] ethanethioate;S-[5-hydroxy-3-(2-hydroxyethyl)pentyl] ethanethioate is sourced from PubChem (CID 159111749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).