[2-[(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 2-[3,6-bis(dimethylamino)acridin-9-yl]sulfanylacetate

C40H47N3O6S — CID 99652301

About [2-[(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 2-[3,6-bis(dimethylamino)acridin-9-yl]sulfanylacetate

[2-[(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 2-[3,6-bis(dimethylamino)acridin-9-yl]sulfanylacetate (PubChem CID 99652301) has the molecular formula C40H47N3O6S and a molecular weight of 697.90 g/mol. Its IUPAC name is [2-[(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 2-[3,6-bis(dimethylamino)acridin-9-yl]sulfanylacetate.

Molecular Properties

• Compound Name: [2-[(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 2-[3,6-bis(dimethylamino)acridin-9-yl]sulfanylacetate
• PubChem CID: 99652301
• Molecular Formula: C40H47N3O6S
• Molecular Weight: 697.90 g/mol
• Exact Mass: 697.32
• IUPAC Name: [2-[(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 2-[3,6-bis(dimethylamino)acridin-9-yl]sulfanylacetate
• SMILES: CN(C)c1ccc2c(SCC(=O)OCC(=O)[C@@]3(O)CC[C@H]4[C@@H]5CCC6=CC(=O)C=C[C@]6(C)[C@H]5[C@@H](O)C[C@@]43C)c3ccc(N(C)C)cc3nc2c1
• InChI: InChI=1S/C40H47N3O6S/c1-38-15-13-26(44)17-23(38)7-10-27-30-14-16-40(48,39(30,2)20-33(45)36(27)38)34(46)21-49-35(47)22-50-37-28-11-8-24(42(3)4)18-31(28)41-32-19-25(43(5)6)9-12-29(32)37/h8-9,11-13,15,17-19,27,30,33,36,45,48H,7,10,14,16,20-22H2,1-6H3/t27-,30-,33-,36+,38-,39-,40-/m0/s1
• InChIKey: OWUSRYPHBSRSED-GXEKLJSESA-N
• XLogP: 5.73
• TPSA: 120.27 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	697.90
LogP ≤ 5	5.73
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-[(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 2-[3,6-bis(dimethylamino)acridin-9-yl]sulfanylacetate?

The IUPAC name of [2-[(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 2-[3,6-bis(dimethylamino)acridin-9-yl]sulfanylacetate (CID 99652301) is [2-[(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 2-[3,6-bis(dimethylamino)acridin-9-yl]sulfanylacetate.

What is the SMILES notation for [2-[(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 2-[3,6-bis(dimethylamino)acridin-9-yl]sulfanylacetate?

The canonical SMILES for [2-[(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 2-[3,6-bis(dimethylamino)acridin-9-yl]sulfanylacetate is CN(C)c1ccc2c(SCC(=O)OCC(=O)[C@@]3(O)CC[C@H]4[C@@H]5CCC6=CC(=O)C=C[C@]6(C)[C@H]5[C@@H](O)C[C@@]43C)c3ccc(N(C)C)cc3nc2c1.

What is the InChIKey of [2-[(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 2-[3,6-bis(dimethylamino)acridin-9-yl]sulfanylacetate?

The InChIKey is OWUSRYPHBSRSED-GXEKLJSESA-N. The full InChI is InChI=1S/C40H47N3O6S/c1-38-15-13-26(44)17-23(38)7-10-27-30-14-16-40(48,39(30,2)20-33(45)36(27)38)34(46)21-49-35(47)22-50-37-28-11-8-24(42(3)4)18-31(28)41-32-19-25(43(5)6)9-12-29(32)37/h8-9,11-13,15,17-19,27,30,33,36,45,48H,7,10,14,16,20-22H2,1-6H3/t27-,30-,33-,36+,38-,39-,40-/m0/s1.

What are the key properties of [2-[(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 2-[3,6-bis(dimethylamino)acridin-9-yl]sulfanylacetate?

[2-[(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 2-[3,6-bis(dimethylamino)acridin-9-yl]sulfanylacetate has a molecular weight of 697.90 g/mol, XLogP of 5.73, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 2-[3,6-bis(dimethylamino)acridin-9-yl]sulfanylacetate is sourced from PubChem (CID 99652301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).