[(E)-[(3R,5S,8R,9S,10R,13R,14S,17S)-5,14-dihydroxy-3-[(2R,4R,5R,6R)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-10-yl]methylideneamino]thiourea

C31H47N3O8S — CID 172942934

About [(E)-[(3R,5S,8R,9S,10R,13R,14S,17S)-5,14-dihydroxy-3-[(2R,4R,5R,6R)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-10-yl]methylideneamino]thiourea

[(E)-[(3R,5S,8R,9S,10R,13R,14S,17S)-5,14-dihydroxy-3-[(2R,4R,5R,6R)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-10-yl]methylideneamino]thiourea (PubChem CID 172942934) has the molecular formula C31H47N3O8S and a molecular weight of 621.80 g/mol. Its IUPAC name is [(E)-[(3R,5S,8R,9S,10R,13R,14S,17S)-5,14-dihydroxy-3-[(2R,4R,5R,6R)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-10-yl]methylideneamino]thiourea.

Molecular Properties

• Compound Name: [(E)-[(3R,5S,8R,9S,10R,13R,14S,17S)-5,14-dihydroxy-3-[(2R,4R,5R,6R)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-10-yl]methylideneamino]thiourea
• PubChem CID: 172942934
• Molecular Formula: C31H47N3O8S
• Molecular Weight: 621.80 g/mol
• Exact Mass: 621.31
• IUPAC Name: [(E)-[(3R,5S,8R,9S,10R,13R,14S,17S)-5,14-dihydroxy-3-[(2R,4R,5R,6R)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-10-yl]methylideneamino]thiourea
• SMILES: CO[C@@H]1C[C@H](O[C@@H]2CC[C@]3(/C=N/NC(N)=S)[C@H]4CC[C@]5(C)[C@H](C6=CC(=O)OC6)CC[C@]5(O)[C@@H]4CC[C@]3(O)C2)O[C@H](C)[C@H]1O
• InChI: InChI=1S/C31H47N3O8S/c1-17-26(36)23(39-3)13-25(41-17)42-19-4-9-29(16-33-34-27(32)43)21-5-8-28(2)20(18-12-24(35)40-15-18)7-11-31(28,38)22(21)6-10-30(29,37)14-19/h12,16-17,19-23,25-26,36-38H,4-11,13-15H2,1-3H3,(H3,32,34,43)/b33-16+/t17-,19-,20+,21+,22-,23-,25+,26-,28-,29+,30+,31+/m1/s1
• InChIKey: HALDTNRHXOYUHF-LQROHQQPSA-N
• XLogP: 2.05
• TPSA: 165.09 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	621.80
LogP ≤ 5	2.05
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(E)-[(3R,5S,8R,9S,10R,13R,14S,17S)-5,14-dihydroxy-3-[(2R,4R,5R,6R)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-10-yl]methylideneamino]thiourea?

The IUPAC name of [(E)-[(3R,5S,8R,9S,10R,13R,14S,17S)-5,14-dihydroxy-3-[(2R,4R,5R,6R)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-10-yl]methylideneamino]thiourea (CID 172942934) is [(E)-[(3R,5S,8R,9S,10R,13R,14S,17S)-5,14-dihydroxy-3-[(2R,4R,5R,6R)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-10-yl]methylideneamino]thiourea.

What is the SMILES notation for [(E)-[(3R,5S,8R,9S,10R,13R,14S,17S)-5,14-dihydroxy-3-[(2R,4R,5R,6R)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-10-yl]methylideneamino]thiourea?

The canonical SMILES for [(E)-[(3R,5S,8R,9S,10R,13R,14S,17S)-5,14-dihydroxy-3-[(2R,4R,5R,6R)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-10-yl]methylideneamino]thiourea is CO[C@@H]1C[C@H](O[C@@H]2CC[C@]3(/C=N/NC(N)=S)[C@H]4CC[C@]5(C)[C@H](C6=CC(=O)OC6)CC[C@]5(O)[C@@H]4CC[C@]3(O)C2)O[C@H](C)[C@H]1O.

What is the InChIKey of [(E)-[(3R,5S,8R,9S,10R,13R,14S,17S)-5,14-dihydroxy-3-[(2R,4R,5R,6R)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-10-yl]methylideneamino]thiourea?

The InChIKey is HALDTNRHXOYUHF-LQROHQQPSA-N. The full InChI is InChI=1S/C31H47N3O8S/c1-17-26(36)23(39-3)13-25(41-17)42-19-4-9-29(16-33-34-27(32)43)21-5-8-28(2)20(18-12-24(35)40-15-18)7-11-31(28,38)22(21)6-10-30(29,37)14-19/h12,16-17,19-23,25-26,36-38H,4-11,13-15H2,1-3H3,(H3,32,34,43)/b33-16+/t17-,19-,20+,21+,22-,23-,25+,26-,28-,29+,30+,31+/m1/s1.

What are the key properties of [(E)-[(3R,5S,8R,9S,10R,13R,14S,17S)-5,14-dihydroxy-3-[(2R,4R,5R,6R)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-10-yl]methylideneamino]thiourea?

[(E)-[(3R,5S,8R,9S,10R,13R,14S,17S)-5,14-dihydroxy-3-[(2R,4R,5R,6R)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-10-yl]methylideneamino]thiourea has a molecular weight of 621.80 g/mol, XLogP of 2.05, 6 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(E)-[(3R,5S,8R,9S,10R,13R,14S,17S)-5,14-dihydroxy-3-[(2R,4R,5R,6R)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-10-yl]methylideneamino]thiourea is sourced from PubChem (CID 172942934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).