[(E)-[(10R,13R,17S)-3-(4,5-dihydroxy-6-methyloxan-2-yl)oxy-5,14-dihydroxy-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]urea

C30H45N3O9 — CID 44661896

About [(E)-[(10R,13R,17S)-3-(4,5-dihydroxy-6-methyloxan-2-yl)oxy-5,14-dihydroxy-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]urea

[(E)-[(10R,13R,17S)-3-(4,5-dihydroxy-6-methyloxan-2-yl)oxy-5,14-dihydroxy-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]urea (PubChem CID 44661896) has the molecular formula C30H45N3O9 and a molecular weight of 591.70 g/mol. Its IUPAC name is [(E)-[(10R,13R,17S)-3-(4,5-dihydroxy-6-methyloxan-2-yl)oxy-5,14-dihydroxy-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]urea.

Molecular Properties

• Compound Name: [(E)-[(10R,13R,17S)-3-(4,5-dihydroxy-6-methyloxan-2-yl)oxy-5,14-dihydroxy-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]urea
• PubChem CID: 44661896
• Molecular Formula: C30H45N3O9
• Molecular Weight: 591.70 g/mol
• Exact Mass: 591.32
• IUPAC Name: [(E)-[(10R,13R,17S)-3-(4,5-dihydroxy-6-methyloxan-2-yl)oxy-5,14-dihydroxy-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]urea
• SMILES: CC1OC(OC2CC[C@]3(/C=N/NC(N)=O)C4CC[C@]5(C)[C@H](C6=CC(=O)OC6)CCC5(O)C4CCC3(O)C2)CC(O)C1O
• InChI: InChI=1S/C30H45N3O9/c1-16-25(36)22(34)12-24(41-16)42-18-3-8-28(15-32-33-26(31)37)20-4-7-27(2)19(17-11-23(35)40-14-17)6-10-30(27,39)21(20)5-9-29(28,38)13-18/h11,15-16,18-22,24-25,34,36,38-39H,3-10,12-14H2,1-2H3,(H3,31,33,37)/b32-15+/t16?,18?,19-,20?,21?,22?,24?,25?,27+,28-,29?,30?/m0/s1
• InChIKey: DRFCSTUSXFRQFI-ABWPENTHSA-N
• XLogP: 1.23
• TPSA: 193.16 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	591.70
LogP ≤ 5	1.23
H-Bond Donors ≤ 5	6
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'}

Frequently Asked Questions

What is the IUPAC name of [(E)-[(10R,13R,17S)-3-(4,5-dihydroxy-6-methyloxan-2-yl)oxy-5,14-dihydroxy-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]urea?

The IUPAC name of [(E)-[(10R,13R,17S)-3-(4,5-dihydroxy-6-methyloxan-2-yl)oxy-5,14-dihydroxy-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]urea (CID 44661896) is [(E)-[(10R,13R,17S)-3-(4,5-dihydroxy-6-methyloxan-2-yl)oxy-5,14-dihydroxy-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]urea.

What is the SMILES notation for [(E)-[(10R,13R,17S)-3-(4,5-dihydroxy-6-methyloxan-2-yl)oxy-5,14-dihydroxy-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]urea?

The canonical SMILES for [(E)-[(10R,13R,17S)-3-(4,5-dihydroxy-6-methyloxan-2-yl)oxy-5,14-dihydroxy-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]urea is CC1OC(OC2CC[C@]3(/C=N/NC(N)=O)C4CC[C@]5(C)[C@H](C6=CC(=O)OC6)CCC5(O)C4CCC3(O)C2)CC(O)C1O.

What is the InChIKey of [(E)-[(10R,13R,17S)-3-(4,5-dihydroxy-6-methyloxan-2-yl)oxy-5,14-dihydroxy-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]urea?

The InChIKey is DRFCSTUSXFRQFI-ABWPENTHSA-N. The full InChI is InChI=1S/C30H45N3O9/c1-16-25(36)22(34)12-24(41-16)42-18-3-8-28(15-32-33-26(31)37)20-4-7-27(2)19(17-11-23(35)40-14-17)6-10-30(27,39)21(20)5-9-29(28,38)13-18/h11,15-16,18-22,24-25,34,36,38-39H,3-10,12-14H2,1-2H3,(H3,31,33,37)/b32-15+/t16?,18?,19-,20?,21?,22?,24?,25?,27+,28-,29?,30?/m0/s1.

What are the key properties of [(E)-[(10R,13R,17S)-3-(4,5-dihydroxy-6-methyloxan-2-yl)oxy-5,14-dihydroxy-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]urea?

[(E)-[(10R,13R,17S)-3-(4,5-dihydroxy-6-methyloxan-2-yl)oxy-5,14-dihydroxy-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]urea has a molecular weight of 591.70 g/mol, XLogP of 1.23, 5 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(E)-[(10R,13R,17S)-3-(4,5-dihydroxy-6-methyloxan-2-yl)oxy-5,14-dihydroxy-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]urea is sourced from PubChem (CID 44661896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).