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

C30H45NO9 — CID 135639736

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

3-[(10R,13R)-5,14-dihydroxy-10-[(E)-hydroxyiminomethyl]-3-(5-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy-13-methyl-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2H-furan-5-one (PubChem CID 135639736) has the molecular formula C30H45NO9 and a molecular weight of 563.69 g/mol. Its IUPAC name is 3-[(10R,13R)-5,14-dihydroxy-10-[(E)-hydroxyiminomethyl]-3-(5-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy-13-methyl-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2H-furan-5-one.

Molecular Properties

• Compound Name: 3-[(10R,13R)-5,14-dihydroxy-10-[(E)-hydroxyiminomethyl]-3-(5-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy-13-methyl-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2H-furan-5-one
• PubChem CID: 135639736
• Molecular Formula: C30H45NO9
• Molecular Weight: 563.69 g/mol
• Exact Mass: 563.31
• IUPAC Name: 3-[(10R,13R)-5,14-dihydroxy-10-[(E)-hydroxyiminomethyl]-3-(5-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy-13-methyl-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2H-furan-5-one
• SMILES: COC1CC(OC2CC[C@]3(/C=N/O)C4CC[C@]5(C)C(C6=CC(=O)OC6)CCC5(O)C4CCC3(O)C2)OC(C)C1O
• InChI: InChI=1S/C30H45NO9/c1-17-26(33)23(37-3)13-25(39-17)40-19-4-9-28(16-31-36)21-5-8-27(2)20(18-12-24(32)38-15-18)7-11-30(27,35)22(21)6-10-29(28,34)14-19/h12,16-17,19-23,25-26,33-36H,4-11,13-15H2,1-3H3/b31-16+/t17?,19?,20?,21?,22?,23?,25?,26?,27-,28+,29?,30?/m1/s1
• InChIKey: PEPJAXXSCUKYOD-ORSHJQGSSA-N
• XLogP: 2.69
• TPSA: 147.27 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	563.69
LogP ≤ 5	2.69
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_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 3-[(10R,13R)-5,14-dihydroxy-10-[(E)-hydroxyiminomethyl]-3-(5-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy-13-methyl-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2H-furan-5-one?

The IUPAC name of 3-[(10R,13R)-5,14-dihydroxy-10-[(E)-hydroxyiminomethyl]-3-(5-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy-13-methyl-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2H-furan-5-one (CID 135639736) is 3-[(10R,13R)-5,14-dihydroxy-10-[(E)-hydroxyiminomethyl]-3-(5-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy-13-methyl-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2H-furan-5-one.

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

The canonical SMILES for 3-[(10R,13R)-5,14-dihydroxy-10-[(E)-hydroxyiminomethyl]-3-(5-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy-13-methyl-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2H-furan-5-one is COC1CC(OC2CC[C@]3(/C=N/O)C4CC[C@]5(C)C(C6=CC(=O)OC6)CCC5(O)C4CCC3(O)C2)OC(C)C1O.

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

The InChIKey is PEPJAXXSCUKYOD-ORSHJQGSSA-N. The full InChI is InChI=1S/C30H45NO9/c1-17-26(33)23(37-3)13-25(39-17)40-19-4-9-28(16-31-36)21-5-8-27(2)20(18-12-24(32)38-15-18)7-11-30(27,35)22(21)6-10-29(28,34)14-19/h12,16-17,19-23,25-26,33-36H,4-11,13-15H2,1-3H3/b31-16+/t17?,19?,20?,21?,22?,23?,25?,26?,27-,28+,29?,30?/m1/s1.

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

3-[(10R,13R)-5,14-dihydroxy-10-[(E)-hydroxyiminomethyl]-3-(5-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy-13-methyl-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2H-furan-5-one has a molecular weight of 563.69 g/mol, XLogP of 2.69, 5 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(10R,13R)-5,14-dihydroxy-10-[(E)-hydroxyiminomethyl]-3-(5-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy-13-methyl-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2H-furan-5-one is sourced from PubChem (CID 135639736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).