(6E,8R,9S,10R,13S,14S)-6-hydroxyimino-13-(hydroxymethyl)-10-methyl-2,3,4,5,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one

C19H29NO3 — CID 141192349

About (6E,8R,9S,10R,13S,14S)-6-hydroxyimino-13-(hydroxymethyl)-10-methyl-2,3,4,5,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one

(6E,8R,9S,10R,13S,14S)-6-hydroxyimino-13-(hydroxymethyl)-10-methyl-2,3,4,5,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one (PubChem CID 141192349) has the molecular formula C19H29NO3 and a molecular weight of 319.45 g/mol. Its IUPAC name is (6E,8R,9S,10R,13S,14S)-6-hydroxyimino-13-(hydroxymethyl)-10-methyl-2,3,4,5,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one.

Molecular Properties

• Compound Name: (6E,8R,9S,10R,13S,14S)-6-hydroxyimino-13-(hydroxymethyl)-10-methyl-2,3,4,5,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one
• PubChem CID: 141192349
• Molecular Formula: C19H29NO3
• Molecular Weight: 319.45 g/mol
• Exact Mass: 319.21
• IUPAC Name: (6E,8R,9S,10R,13S,14S)-6-hydroxyimino-13-(hydroxymethyl)-10-methyl-2,3,4,5,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one
• SMILES: C[C@]12CCCCC1/C(=N/O)C[C@H]1[C@@H]3CCC(=O)[C@@]3(CO)CC[C@@H]12
• InChI: InChI=1S/C19H29NO3/c1-18-8-3-2-4-15(18)16(20-23)10-12-13(18)7-9-19(11-21)14(12)5-6-17(19)22/h12-15,21,23H,2-11H2,1H3/b20-16+/t12-,13+,14+,15?,18-,19-/m1/s1
• InChIKey: YSXXUKCGWOPNTI-SIQYCIEYSA-N
• XLogP: 3.40
• TPSA: 69.89 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 1
• Heavy Atoms: 23
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	319.45
LogP ≤ 5	3.40
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

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'}

Frequently Asked Questions

What is the IUPAC name of (6E,8R,9S,10R,13S,14S)-6-hydroxyimino-13-(hydroxymethyl)-10-methyl-2,3,4,5,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one?

The IUPAC name of (6E,8R,9S,10R,13S,14S)-6-hydroxyimino-13-(hydroxymethyl)-10-methyl-2,3,4,5,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one (CID 141192349) is (6E,8R,9S,10R,13S,14S)-6-hydroxyimino-13-(hydroxymethyl)-10-methyl-2,3,4,5,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one.

What is the SMILES notation for (6E,8R,9S,10R,13S,14S)-6-hydroxyimino-13-(hydroxymethyl)-10-methyl-2,3,4,5,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one?

The canonical SMILES for (6E,8R,9S,10R,13S,14S)-6-hydroxyimino-13-(hydroxymethyl)-10-methyl-2,3,4,5,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one is C[C@]12CCCCC1/C(=N/O)C[C@H]1[C@@H]3CCC(=O)[C@@]3(CO)CC[C@@H]12.

What is the InChIKey of (6E,8R,9S,10R,13S,14S)-6-hydroxyimino-13-(hydroxymethyl)-10-methyl-2,3,4,5,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one?

The InChIKey is YSXXUKCGWOPNTI-SIQYCIEYSA-N. The full InChI is InChI=1S/C19H29NO3/c1-18-8-3-2-4-15(18)16(20-23)10-12-13(18)7-9-19(11-21)14(12)5-6-17(19)22/h12-15,21,23H,2-11H2,1H3/b20-16+/t12-,13+,14+,15?,18-,19-/m1/s1.

What are the key properties of (6E,8R,9S,10R,13S,14S)-6-hydroxyimino-13-(hydroxymethyl)-10-methyl-2,3,4,5,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one?

(6E,8R,9S,10R,13S,14S)-6-hydroxyimino-13-(hydroxymethyl)-10-methyl-2,3,4,5,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one has a molecular weight of 319.45 g/mol, XLogP of 3.40, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (6E,8R,9S,10R,13S,14S)-6-hydroxyimino-13-(hydroxymethyl)-10-methyl-2,3,4,5,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one is sourced from PubChem (CID 141192349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).