[[4-[(11R,13S,17S)-17-methoxy-17-(methoxymethyl)-13-methyl-3-oxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-11-yl]phenyl]methylideneamino]thiourea

C29H37N3O3S — CID 87930403

About [[4-[(11R,13S,17S)-17-methoxy-17-(methoxymethyl)-13-methyl-3-oxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-11-yl]phenyl]methylideneamino]thiourea

[[4-[(11R,13S,17S)-17-methoxy-17-(methoxymethyl)-13-methyl-3-oxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-11-yl]phenyl]methylideneamino]thiourea (PubChem CID 87930403) has the molecular formula C29H37N3O3S and a molecular weight of 507.70 g/mol. Its IUPAC name is [[4-[(11R,13S,17S)-17-methoxy-17-(methoxymethyl)-13-methyl-3-oxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-11-yl]phenyl]methylideneamino]thiourea.

Molecular Properties

• Compound Name: [[4-[(11R,13S,17S)-17-methoxy-17-(methoxymethyl)-13-methyl-3-oxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-11-yl]phenyl]methylideneamino]thiourea
• PubChem CID: 87930403
• Molecular Formula: C29H37N3O3S
• Molecular Weight: 507.70 g/mol
• Exact Mass: 507.26
• IUPAC Name: [[4-[(11R,13S,17S)-17-methoxy-17-(methoxymethyl)-13-methyl-3-oxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-11-yl]phenyl]methylideneamino]thiourea
• SMILES: COC[C@]1(OC)CCC2C3CCC4=CC(=O)CCC4=C3[C@@H](c3ccc(C=NNC(N)=S)cc3)C[C@@]21C
• InChI: InChI=1S/C29H37N3O3S/c1-28-15-24(19-6-4-18(5-7-19)16-31-32-27(30)36)26-22-11-9-21(33)14-20(22)8-10-23(26)25(28)12-13-29(28,35-3)17-34-2/h4-7,14,16,23-25H,8-13,15,17H2,1-3H3,(H3,30,32,36)/t23?,24-,25?,28+,29-/m1/s1
• InChIKey: DAPJXEPLXDCBTK-DCYZAUQCSA-N
• XLogP: 4.78
• TPSA: 85.94 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	507.70
LogP ≤ 5	4.78
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [[4-[(11R,13S,17S)-17-methoxy-17-(methoxymethyl)-13-methyl-3-oxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-11-yl]phenyl]methylideneamino]thiourea?

The IUPAC name of [[4-[(11R,13S,17S)-17-methoxy-17-(methoxymethyl)-13-methyl-3-oxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-11-yl]phenyl]methylideneamino]thiourea (CID 87930403) is [[4-[(11R,13S,17S)-17-methoxy-17-(methoxymethyl)-13-methyl-3-oxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-11-yl]phenyl]methylideneamino]thiourea.

What is the SMILES notation for [[4-[(11R,13S,17S)-17-methoxy-17-(methoxymethyl)-13-methyl-3-oxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-11-yl]phenyl]methylideneamino]thiourea?

The canonical SMILES for [[4-[(11R,13S,17S)-17-methoxy-17-(methoxymethyl)-13-methyl-3-oxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-11-yl]phenyl]methylideneamino]thiourea is COC[C@]1(OC)CCC2C3CCC4=CC(=O)CCC4=C3[C@@H](c3ccc(C=NNC(N)=S)cc3)C[C@@]21C.

What is the InChIKey of [[4-[(11R,13S,17S)-17-methoxy-17-(methoxymethyl)-13-methyl-3-oxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-11-yl]phenyl]methylideneamino]thiourea?

The InChIKey is DAPJXEPLXDCBTK-DCYZAUQCSA-N. The full InChI is InChI=1S/C29H37N3O3S/c1-28-15-24(19-6-4-18(5-7-19)16-31-32-27(30)36)26-22-11-9-21(33)14-20(22)8-10-23(26)25(28)12-13-29(28,35-3)17-34-2/h4-7,14,16,23-25H,8-13,15,17H2,1-3H3,(H3,30,32,36)/t23?,24-,25?,28+,29-/m1/s1.

What are the key properties of [[4-[(11R,13S,17S)-17-methoxy-17-(methoxymethyl)-13-methyl-3-oxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-11-yl]phenyl]methylideneamino]thiourea?

[[4-[(11R,13S,17S)-17-methoxy-17-(methoxymethyl)-13-methyl-3-oxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-11-yl]phenyl]methylideneamino]thiourea has a molecular weight of 507.70 g/mol, XLogP of 4.78, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [[4-[(11R,13S,17S)-17-methoxy-17-(methoxymethyl)-13-methyl-3-oxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-11-yl]phenyl]methylideneamino]thiourea is sourced from PubChem (CID 87930403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).