[(13S,17E)-17-acetyloxyimino-2-methoxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] acetate;[(13S,17E)-17-acetyloxyimino-2-methoxy-13-methyl-6-oxo-7,8,9,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-yl] acetate;(13S,17E)-3-hydroxy-17-hydroxyimino-2-methoxy-13-methyl-7,8,9,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-6-one;(13S,17E)-17-hydroxyimino-2-methoxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-ol;(13S)-3-hydroxy-2-methoxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one

C103H128N4O21 — CID 172984659

About [(13S,17E)-17-acetyloxyimino-2-methoxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] acetate;[(13S,17E)-17-acetyloxyimino-2-methoxy-13-methyl-6-oxo-7,8,9,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-yl] acetate;(13S,17E)-3-hydroxy-17-hydroxyimino-2-methoxy-13-methyl-7,8,9,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-6-one;(13S,17E)-17-hydroxyimino-2-methoxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-ol;(13S)-3-hydroxy-2-methoxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one

[(13S,17E)-17-acetyloxyimino-2-methoxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] acetate;[(13S,17E)-17-acetyloxyimino-2-methoxy-13-methyl-6-oxo-7,8,9,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-yl] acetate;(13S,17E)-3-hydroxy-17-hydroxyimino-2-methoxy-13-methyl-7,8,9,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-6-one;(13S,17E)-17-hydroxyimino-2-methoxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-ol;(13S)-3-hydroxy-2-methoxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one (PubChem CID 172984659) has the molecular formula C103H128N4O21 and a molecular weight of 1758.16 g/mol. Its IUPAC name is [(13S,17E)-17-acetyloxyimino-2-methoxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] acetate;[(13S,17E)-17-acetyloxyimino-2-methoxy-13-methyl-6-oxo-7,8,9,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-yl] acetate;(13S,17E)-3-hydroxy-17-hydroxyimino-2-methoxy-13-methyl-7,8,9,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-6-one;(13S,17E)-17-hydroxyimino-2-methoxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-ol;(13S)-3-hydroxy-2-methoxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one.

Molecular Properties

• Compound Name: [(13S,17E)-17-acetyloxyimino-2-methoxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] acetate;[(13S,17E)-17-acetyloxyimino-2-methoxy-13-methyl-6-oxo-7,8,9,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-yl] acetate;(13S,17E)-3-hydroxy-17-hydroxyimino-2-methoxy-13-methyl-7,8,9,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-6-one;(13S,17E)-17-hydroxyimino-2-methoxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-ol;(13S)-3-hydroxy-2-methoxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
• PubChem CID: 172984659
• Molecular Formula: C103H128N4O21
• Molecular Weight: 1758.16 g/mol
• Exact Mass: 1756.91
• IUPAC Name: [(13S,17E)-17-acetyloxyimino-2-methoxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] acetate;[(13S,17E)-17-acetyloxyimino-2-methoxy-13-methyl-6-oxo-7,8,9,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-yl] acetate;(13S,17E)-3-hydroxy-17-hydroxyimino-2-methoxy-13-methyl-7,8,9,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-6-one;(13S,17E)-17-hydroxyimino-2-methoxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-ol;(13S)-3-hydroxy-2-methoxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
• SMILES: COc1cc2c(cc1O)C(=O)CC1C2CC[C@]2(C)/C(=N/O)CCC12.COc1cc2c(cc1O)CCC1C2CC[C@]2(C)/C(=N/O)CCC12.COc1cc2c(cc1O)CCC1C2CC[C@]2(C)C(=O)CCC12.COc1cc2c(cc1OC(C)=O)C(=O)CC1C2CC[C@]2(C)/C(=N/OC(C)=O)CCC12.COc1cc2c(cc1OC(C)=O)CCC1C2CC[C@]2(C)/C(=N/OC(C)=O)CCC12
• InChI: InChI=1S/C23H27NO6.C23H29NO5.C19H23NO4.C19H25NO3.C19H24O3/c1-12(25)29-21-11-17-15(10-20(21)28-4)14-7-8-23(3)18(16(14)9-19(17)27)5-6-22(23)24-30-13(2)26;1-13(25)28-21-11-15-5-6-17-16(18(15)12-20(21)27-4)9-10-23(3)19(17)7-8-22(23)24-29-14(2)26;1-19-6-5-10-11-9-17(24-2)16(22)8-13(11)15(21)7-12(10)14(19)3-4-18(19)20-23;1-19-8-7-12-13(15(19)5-6-18(19)20-22)4-3-11-9-16(21)17(23-2)10-14(11)12;1-19-8-7-12-13(15(19)5-6-18(19)21)4-3-11-9-16(20)17(22-2)10-14(11)12/h10-11,14,16,18H,5-9H2,1-4H3;11-12,16-17,19H,5-10H2,1-4H3;8-10,12,14,22-23H,3-7H2,1-2H3;9-10,12-13,15,21-22H,3-8H2,1-2H3;9-10,12-13,15,20H,3-8H2,1-2H3/b2*24-22+;2*20-18+;/t14?,16?,18?,23-;16?,17?,19?,23-;10?,12?,14?,19-;2*12?,13?,15?,19-/m00000/s1
• InChIKey: UKPFVPUBEDMXIC-KJBGAOHNSA-N
• XLogP: 20.07
• TPSA: 353.15 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 25
• Rotatable Bonds: 9
• Heavy Atoms: 128
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1758.16
LogP ≤ 5	20.07
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	25

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(13S,17E)-17-acetyloxyimino-2-methoxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] acetate;[(13S,17E)-17-acetyloxyimino-2-methoxy-13-methyl-6-oxo-7,8,9,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-yl] acetate;(13S,17E)-3-hydroxy-17-hydroxyimino-2-methoxy-13-methyl-7,8,9,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-6-one;(13S,17E)-17-hydroxyimino-2-methoxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-ol;(13S)-3-hydroxy-2-methoxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one?

The IUPAC name of [(13S,17E)-17-acetyloxyimino-2-methoxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] acetate;[(13S,17E)-17-acetyloxyimino-2-methoxy-13-methyl-6-oxo-7,8,9,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-yl] acetate;(13S,17E)-3-hydroxy-17-hydroxyimino-2-methoxy-13-methyl-7,8,9,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-6-one;(13S,17E)-17-hydroxyimino-2-methoxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-ol;(13S)-3-hydroxy-2-methoxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one (CID 172984659) is [(13S,17E)-17-acetyloxyimino-2-methoxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] acetate;[(13S,17E)-17-acetyloxyimino-2-methoxy-13-methyl-6-oxo-7,8,9,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-yl] acetate;(13S,17E)-3-hydroxy-17-hydroxyimino-2-methoxy-13-methyl-7,8,9,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-6-one;(13S,17E)-17-hydroxyimino-2-methoxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-ol;(13S)-3-hydroxy-2-methoxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one.

What is the SMILES notation for [(13S,17E)-17-acetyloxyimino-2-methoxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] acetate;[(13S,17E)-17-acetyloxyimino-2-methoxy-13-methyl-6-oxo-7,8,9,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-yl] acetate;(13S,17E)-3-hydroxy-17-hydroxyimino-2-methoxy-13-methyl-7,8,9,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-6-one;(13S,17E)-17-hydroxyimino-2-methoxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-ol;(13S)-3-hydroxy-2-methoxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one?

The canonical SMILES for [(13S,17E)-17-acetyloxyimino-2-methoxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] acetate;[(13S,17E)-17-acetyloxyimino-2-methoxy-13-methyl-6-oxo-7,8,9,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-yl] acetate;(13S,17E)-3-hydroxy-17-hydroxyimino-2-methoxy-13-methyl-7,8,9,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-6-one;(13S,17E)-17-hydroxyimino-2-methoxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-ol;(13S)-3-hydroxy-2-methoxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one is COc1cc2c(cc1O)C(=O)CC1C2CC[C@]2(C)/C(=N/O)CCC12.COc1cc2c(cc1O)CCC1C2CC[C@]2(C)/C(=N/O)CCC12.COc1cc2c(cc1O)CCC1C2CC[C@]2(C)C(=O)CCC12.COc1cc2c(cc1OC(C)=O)C(=O)CC1C2CC[C@]2(C)/C(=N/OC(C)=O)CCC12.COc1cc2c(cc1OC(C)=O)CCC1C2CC[C@]2(C)/C(=N/OC(C)=O)CCC12.

What is the InChIKey of [(13S,17E)-17-acetyloxyimino-2-methoxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] acetate;[(13S,17E)-17-acetyloxyimino-2-methoxy-13-methyl-6-oxo-7,8,9,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-yl] acetate;(13S,17E)-3-hydroxy-17-hydroxyimino-2-methoxy-13-methyl-7,8,9,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-6-one;(13S,17E)-17-hydroxyimino-2-methoxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-ol;(13S)-3-hydroxy-2-methoxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one?

The InChIKey is UKPFVPUBEDMXIC-KJBGAOHNSA-N. The full InChI is InChI=1S/C23H27NO6.C23H29NO5.C19H23NO4.C19H25NO3.C19H24O3/c1-12(25)29-21-11-17-15(10-20(21)28-4)14-7-8-23(3)18(16(14)9-19(17)27)5-6-22(23)24-30-13(2)26;1-13(25)28-21-11-15-5-6-17-16(18(15)12-20(21)27-4)9-10-23(3)19(17)7-8-22(23)24-29-14(2)26;1-19-6-5-10-11-9-17(24-2)16(22)8-13(11)15(21)7-12(10)14(19)3-4-18(19)20-23;1-19-8-7-12-13(15(19)5-6-18(19)20-22)4-3-11-9-16(21)17(23-2)10-14(11)12;1-19-8-7-12-13(15(19)5-6-18(19)21)4-3-11-9-16(20)17(22-2)10-14(11)12/h10-11,14,16,18H,5-9H2,1-4H3;11-12,16-17,19H,5-10H2,1-4H3;8-10,12,14,22-23H,3-7H2,1-2H3;9-10,12-13,15,21-22H,3-8H2,1-2H3;9-10,12-13,15,20H,3-8H2,1-2H3/b2*24-22+;2*20-18+;/t14?,16?,18?,23-;16?,17?,19?,23-;10?,12?,14?,19-;2*12?,13?,15?,19-/m00000/s1.

What are the key properties of [(13S,17E)-17-acetyloxyimino-2-methoxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] acetate;[(13S,17E)-17-acetyloxyimino-2-methoxy-13-methyl-6-oxo-7,8,9,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-yl] acetate;(13S,17E)-3-hydroxy-17-hydroxyimino-2-methoxy-13-methyl-7,8,9,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-6-one;(13S,17E)-17-hydroxyimino-2-methoxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-ol;(13S)-3-hydroxy-2-methoxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one?

[(13S,17E)-17-acetyloxyimino-2-methoxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] acetate;[(13S,17E)-17-acetyloxyimino-2-methoxy-13-methyl-6-oxo-7,8,9,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-yl] acetate;(13S,17E)-3-hydroxy-17-hydroxyimino-2-methoxy-13-methyl-7,8,9,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-6-one;(13S,17E)-17-hydroxyimino-2-methoxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-ol;(13S)-3-hydroxy-2-methoxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one has a molecular weight of 1758.16 g/mol, XLogP of 20.07, 9 rotatable bonds, 5 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for [(13S,17E)-17-acetyloxyimino-2-methoxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] acetate;[(13S,17E)-17-acetyloxyimino-2-methoxy-13-methyl-6-oxo-7,8,9,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-yl] acetate;(13S,17E)-3-hydroxy-17-hydroxyimino-2-methoxy-13-methyl-7,8,9,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-6-one;(13S,17E)-17-hydroxyimino-2-methoxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-ol;(13S)-3-hydroxy-2-methoxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one is sourced from PubChem (CID 172984659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).