(6Z,9R,10R,13R,14S,17R)-6-methoxyimino-10,13-dimethyl-17-[(2S)-6-methyl-3,6-bis(trimethylsilyloxy)heptan-2-yl]-2,3-bis(trimethylsilyloxy)-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-14-ol

C40H79NO6Si4 — CID 20845675

About (6Z,9R,10R,13R,14S,17R)-6-methoxyimino-10,13-dimethyl-17-[(2S)-6-methyl-3,6-bis(trimethylsilyloxy)heptan-2-yl]-2,3-bis(trimethylsilyloxy)-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-14-ol

(6Z,9R,10R,13R,14S,17R)-6-methoxyimino-10,13-dimethyl-17-[(2S)-6-methyl-3,6-bis(trimethylsilyloxy)heptan-2-yl]-2,3-bis(trimethylsilyloxy)-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-14-ol (PubChem CID 20845675) has the molecular formula C40H79NO6Si4 and a molecular weight of 782.42 g/mol. Its IUPAC name is (6Z,9R,10R,13R,14S,17R)-6-methoxyimino-10,13-dimethyl-17-[(2S)-6-methyl-3,6-bis(trimethylsilyloxy)heptan-2-yl]-2,3-bis(trimethylsilyloxy)-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-14-ol.

Molecular Properties

• Compound Name: (6Z,9R,10R,13R,14S,17R)-6-methoxyimino-10,13-dimethyl-17-[(2S)-6-methyl-3,6-bis(trimethylsilyloxy)heptan-2-yl]-2,3-bis(trimethylsilyloxy)-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-14-ol
• PubChem CID: 20845675
• Molecular Formula: C40H79NO6Si4
• Molecular Weight: 782.42 g/mol
• Exact Mass: 781.50
• IUPAC Name: (6Z,9R,10R,13R,14S,17R)-6-methoxyimino-10,13-dimethyl-17-[(2S)-6-methyl-3,6-bis(trimethylsilyloxy)heptan-2-yl]-2,3-bis(trimethylsilyloxy)-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-14-ol
• SMILES: CO/N=C1/C=C2[C@H](CC[C@]3(C)[C@@H]([C@H](C)C(CCC(C)(C)O[Si](C)(C)C)O[Si](C)(C)C)CC[C@@]23O)[C@@]2(C)CC(O[Si](C)(C)C)C(O[Si](C)(C)C)CC12
• InChI: InChI=1S/C40H79NO6Si4/c1-28(34(44-48(7,8)9)21-22-37(2,3)47-51(16,17)18)29-20-24-40(42)31-25-33(41-43-6)32-26-35(45-49(10,11)12)36(46-50(13,14)15)27-38(32,4)30(31)19-23-39(29,40)5/h25,28-30,32,34-36,42H,19-24,26-27H2,1-18H3/b41-33-/t28-,29+,30-,32?,34?,35?,36?,38+,39+,40+/m0/s1
• InChIKey: XPFYJPCRPJTVKR-JCWYCXENSA-N
• XLogP: 10.61
• TPSA: 78.74 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	782.42
LogP ≤ 5	10.61
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (6Z,9R,10R,13R,14S,17R)-6-methoxyimino-10,13-dimethyl-17-[(2S)-6-methyl-3,6-bis(trimethylsilyloxy)heptan-2-yl]-2,3-bis(trimethylsilyloxy)-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-14-ol?

The IUPAC name of (6Z,9R,10R,13R,14S,17R)-6-methoxyimino-10,13-dimethyl-17-[(2S)-6-methyl-3,6-bis(trimethylsilyloxy)heptan-2-yl]-2,3-bis(trimethylsilyloxy)-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-14-ol (CID 20845675) is (6Z,9R,10R,13R,14S,17R)-6-methoxyimino-10,13-dimethyl-17-[(2S)-6-methyl-3,6-bis(trimethylsilyloxy)heptan-2-yl]-2,3-bis(trimethylsilyloxy)-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-14-ol.

What is the SMILES notation for (6Z,9R,10R,13R,14S,17R)-6-methoxyimino-10,13-dimethyl-17-[(2S)-6-methyl-3,6-bis(trimethylsilyloxy)heptan-2-yl]-2,3-bis(trimethylsilyloxy)-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-14-ol?

The canonical SMILES for (6Z,9R,10R,13R,14S,17R)-6-methoxyimino-10,13-dimethyl-17-[(2S)-6-methyl-3,6-bis(trimethylsilyloxy)heptan-2-yl]-2,3-bis(trimethylsilyloxy)-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-14-ol is CO/N=C1/C=C2[C@H](CC[C@]3(C)[C@@H]([C@H](C)C(CCC(C)(C)O[Si](C)(C)C)O[Si](C)(C)C)CC[C@@]23O)[C@@]2(C)CC(O[Si](C)(C)C)C(O[Si](C)(C)C)CC12.

What is the InChIKey of (6Z,9R,10R,13R,14S,17R)-6-methoxyimino-10,13-dimethyl-17-[(2S)-6-methyl-3,6-bis(trimethylsilyloxy)heptan-2-yl]-2,3-bis(trimethylsilyloxy)-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-14-ol?

The InChIKey is XPFYJPCRPJTVKR-JCWYCXENSA-N. The full InChI is InChI=1S/C40H79NO6Si4/c1-28(34(44-48(7,8)9)21-22-37(2,3)47-51(16,17)18)29-20-24-40(42)31-25-33(41-43-6)32-26-35(45-49(10,11)12)36(46-50(13,14)15)27-38(32,4)30(31)19-23-39(29,40)5/h25,28-30,32,34-36,42H,19-24,26-27H2,1-18H3/b41-33-/t28-,29+,30-,32?,34?,35?,36?,38+,39+,40+/m0/s1.

What are the key properties of (6Z,9R,10R,13R,14S,17R)-6-methoxyimino-10,13-dimethyl-17-[(2S)-6-methyl-3,6-bis(trimethylsilyloxy)heptan-2-yl]-2,3-bis(trimethylsilyloxy)-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-14-ol?

(6Z,9R,10R,13R,14S,17R)-6-methoxyimino-10,13-dimethyl-17-[(2S)-6-methyl-3,6-bis(trimethylsilyloxy)heptan-2-yl]-2,3-bis(trimethylsilyloxy)-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-14-ol has a molecular weight of 782.42 g/mol, XLogP of 10.61, 14 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (6Z,9R,10R,13R,14S,17R)-6-methoxyimino-10,13-dimethyl-17-[(2S)-6-methyl-3,6-bis(trimethylsilyloxy)heptan-2-yl]-2,3-bis(trimethylsilyloxy)-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-14-ol is sourced from PubChem (CID 20845675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).