(6S)-6-[(1S,3R,9S,10R,13S,14S)-1,3-bis[[tert-butyl(dimethyl)silyl]oxy]-10,13-dimethyl-2,3,4,9,11,12,14,15-octahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylheptan-2-ol

C39H70O3Si2 — CID 12020964

About (6S)-6-[(1S,3R,9S,10R,13S,14S)-1,3-bis[[tert-butyl(dimethyl)silyl]oxy]-10,13-dimethyl-2,3,4,9,11,12,14,15-octahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylheptan-2-ol

(6S)-6-[(1S,3R,9S,10R,13S,14S)-1,3-bis[[tert-butyl(dimethyl)silyl]oxy]-10,13-dimethyl-2,3,4,9,11,12,14,15-octahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylheptan-2-ol (PubChem CID 12020964) has the molecular formula C39H70O3Si2 and a molecular weight of 643.16 g/mol. Its IUPAC name is (6S)-6-[(1S,3R,9S,10R,13S,14S)-1,3-bis[[tert-butyl(dimethyl)silyl]oxy]-10,13-dimethyl-2,3,4,9,11,12,14,15-octahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylheptan-2-ol.

Molecular Properties

• Compound Name: (6S)-6-[(1S,3R,9S,10R,13S,14S)-1,3-bis[[tert-butyl(dimethyl)silyl]oxy]-10,13-dimethyl-2,3,4,9,11,12,14,15-octahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylheptan-2-ol
• PubChem CID: 12020964
• Molecular Formula: C39H70O3Si2
• Molecular Weight: 643.16 g/mol
• Exact Mass: 642.49
• IUPAC Name: (6S)-6-[(1S,3R,9S,10R,13S,14S)-1,3-bis[[tert-butyl(dimethyl)silyl]oxy]-10,13-dimethyl-2,3,4,9,11,12,14,15-octahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylheptan-2-ol
• SMILES: C[C@@H](CCCC(C)(C)O)C1=CC[C@H]2C3=CC=C4C[C@@H](O[Si](C)(C)C(C)(C)C)C[C@H](O[Si](C)(C)C(C)(C)C)[C@]4(C)[C@H]3CC[C@]12C
• InChI: InChI=1S/C39H70O3Si2/c1-27(17-16-23-37(8,9)40)31-20-21-32-30-19-18-28-25-29(41-43(12,13)35(2,3)4)26-34(42-44(14,15)36(5,6)7)39(28,11)33(30)22-24-38(31,32)10/h18-20,27,29,32-34,40H,16-17,21-26H2,1-15H3/t27-,29+,32-,33-,34-,38+,39-/m0/s1
• InChIKey: RSNCRPOYKJHXDG-NPCFOWJXSA-N
• XLogP: 11.37
• TPSA: 38.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	643.16
LogP ≤ 5	11.37
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (6S)-6-[(1S,3R,9S,10R,13S,14S)-1,3-bis[[tert-butyl(dimethyl)silyl]oxy]-10,13-dimethyl-2,3,4,9,11,12,14,15-octahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylheptan-2-ol?

The IUPAC name of (6S)-6-[(1S,3R,9S,10R,13S,14S)-1,3-bis[[tert-butyl(dimethyl)silyl]oxy]-10,13-dimethyl-2,3,4,9,11,12,14,15-octahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylheptan-2-ol (CID 12020964) is (6S)-6-[(1S,3R,9S,10R,13S,14S)-1,3-bis[[tert-butyl(dimethyl)silyl]oxy]-10,13-dimethyl-2,3,4,9,11,12,14,15-octahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylheptan-2-ol.

What is the SMILES notation for (6S)-6-[(1S,3R,9S,10R,13S,14S)-1,3-bis[[tert-butyl(dimethyl)silyl]oxy]-10,13-dimethyl-2,3,4,9,11,12,14,15-octahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylheptan-2-ol?

The canonical SMILES for (6S)-6-[(1S,3R,9S,10R,13S,14S)-1,3-bis[[tert-butyl(dimethyl)silyl]oxy]-10,13-dimethyl-2,3,4,9,11,12,14,15-octahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylheptan-2-ol is C[C@@H](CCCC(C)(C)O)C1=CC[C@H]2C3=CC=C4C[C@@H](O[Si](C)(C)C(C)(C)C)C[C@H](O[Si](C)(C)C(C)(C)C)[C@]4(C)[C@H]3CC[C@]12C.

What is the InChIKey of (6S)-6-[(1S,3R,9S,10R,13S,14S)-1,3-bis[[tert-butyl(dimethyl)silyl]oxy]-10,13-dimethyl-2,3,4,9,11,12,14,15-octahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylheptan-2-ol?

The InChIKey is RSNCRPOYKJHXDG-NPCFOWJXSA-N. The full InChI is InChI=1S/C39H70O3Si2/c1-27(17-16-23-37(8,9)40)31-20-21-32-30-19-18-28-25-29(41-43(12,13)35(2,3)4)26-34(42-44(14,15)36(5,6)7)39(28,11)33(30)22-24-38(31,32)10/h18-20,27,29,32-34,40H,16-17,21-26H2,1-15H3/t27-,29+,32-,33-,34-,38+,39-/m0/s1.

What are the key properties of (6S)-6-[(1S,3R,9S,10R,13S,14S)-1,3-bis[[tert-butyl(dimethyl)silyl]oxy]-10,13-dimethyl-2,3,4,9,11,12,14,15-octahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylheptan-2-ol?

(6S)-6-[(1S,3R,9S,10R,13S,14S)-1,3-bis[[tert-butyl(dimethyl)silyl]oxy]-10,13-dimethyl-2,3,4,9,11,12,14,15-octahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylheptan-2-ol has a molecular weight of 643.16 g/mol, XLogP of 11.37, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (6S)-6-[(1S,3R,9S,10R,13S,14S)-1,3-bis[[tert-butyl(dimethyl)silyl]oxy]-10,13-dimethyl-2,3,4,9,11,12,14,15-octahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylheptan-2-ol is sourced from PubChem (CID 12020964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).