2-[[(3S,5S,8R,9S,10R,13R,14S,17R)-3-[(2R,4R,5S,6S)-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]acetonitrile

C31H44N2O8 — CID 163080528

About 2-[[(3S,5S,8R,9S,10R,13R,14S,17R)-3-[(2R,4R,5S,6S)-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]acetonitrile

2-[[(3S,5S,8R,9S,10R,13R,14S,17R)-3-[(2R,4R,5S,6S)-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]acetonitrile (PubChem CID 163080528) has the molecular formula C31H44N2O8 and a molecular weight of 572.70 g/mol. Its IUPAC name is 2-[[(3S,5S,8R,9S,10R,13R,14S,17R)-3-[(2R,4R,5S,6S)-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]acetonitrile.

Molecular Properties

• Compound Name: 2-[[(3S,5S,8R,9S,10R,13R,14S,17R)-3-[(2R,4R,5S,6S)-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]acetonitrile
• PubChem CID: 163080528
• Molecular Formula: C31H44N2O8
• Molecular Weight: 572.70 g/mol
• Exact Mass: 572.31
• IUPAC Name: 2-[[(3S,5S,8R,9S,10R,13R,14S,17R)-3-[(2R,4R,5S,6S)-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]acetonitrile
• SMILES: C[C@@H]1O[C@@H](O[C@H]2CC[C@]3(/C=N/CC#N)[C@H]4CC[C@]5(C)[C@@H](C6=CC(=O)OC6)CC[C@]5(O)[C@@H]4CC[C@]3(O)C2)C[C@@H](O)[C@@H]1O
• InChI: InChI=1S/C31H44N2O8/c1-18-27(36)24(34)14-26(40-18)41-20-3-8-29(17-33-12-11-32)22-4-7-28(2)21(19-13-25(35)39-16-19)6-10-31(28,38)23(22)5-9-30(29,37)15-20/h13,17-18,20-24,26-27,34,36-38H,3-10,12,14-16H2,1-2H3/b33-17+/t18-,20-,21+,22-,23+,24+,26-,27+,28+,29-,30-,31-/m0/s1
• InChIKey: RAMCBZHYSSVMCY-RIFPOALGSA-N
• XLogP: 2.17
• TPSA: 161.83 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	572.70
LogP ≤ 5	2.17
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'cyanamide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'saponine_derivative', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[(3S,5S,8R,9S,10R,13R,14S,17R)-3-[(2R,4R,5S,6S)-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]acetonitrile?

The IUPAC name of 2-[[(3S,5S,8R,9S,10R,13R,14S,17R)-3-[(2R,4R,5S,6S)-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]acetonitrile (CID 163080528) is 2-[[(3S,5S,8R,9S,10R,13R,14S,17R)-3-[(2R,4R,5S,6S)-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]acetonitrile.

What is the SMILES notation for 2-[[(3S,5S,8R,9S,10R,13R,14S,17R)-3-[(2R,4R,5S,6S)-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]acetonitrile?

The canonical SMILES for 2-[[(3S,5S,8R,9S,10R,13R,14S,17R)-3-[(2R,4R,5S,6S)-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]acetonitrile is C[C@@H]1O[C@@H](O[C@H]2CC[C@]3(/C=N/CC#N)[C@H]4CC[C@]5(C)[C@@H](C6=CC(=O)OC6)CC[C@]5(O)[C@@H]4CC[C@]3(O)C2)C[C@@H](O)[C@@H]1O.

What is the InChIKey of 2-[[(3S,5S,8R,9S,10R,13R,14S,17R)-3-[(2R,4R,5S,6S)-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]acetonitrile?

The InChIKey is RAMCBZHYSSVMCY-RIFPOALGSA-N. The full InChI is InChI=1S/C31H44N2O8/c1-18-27(36)24(34)14-26(40-18)41-20-3-8-29(17-33-12-11-32)22-4-7-28(2)21(19-13-25(35)39-16-19)6-10-31(28,38)23(22)5-9-30(29,37)15-20/h13,17-18,20-24,26-27,34,36-38H,3-10,12,14-16H2,1-2H3/b33-17+/t18-,20-,21+,22-,23+,24+,26-,27+,28+,29-,30-,31-/m0/s1.

What are the key properties of 2-[[(3S,5S,8R,9S,10R,13R,14S,17R)-3-[(2R,4R,5S,6S)-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]acetonitrile?

2-[[(3S,5S,8R,9S,10R,13R,14S,17R)-3-[(2R,4R,5S,6S)-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]acetonitrile has a molecular weight of 572.70 g/mol, XLogP of 2.17, 5 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(3S,5S,8R,9S,10R,13R,14S,17R)-3-[(2R,4R,5S,6S)-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]acetonitrile is sourced from PubChem (CID 163080528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).