(3S,7S,8R,9S,10R,13S,14S,17S)-3,17-bis[[tert-butyl(dimethyl)silyl]oxy]-7,10,13-trimethyl-1,2,3,4,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-7-ol

C32H60O3Si2 — CID 10918647

About (3S,7S,8R,9S,10R,13S,14S,17S)-3,17-bis[[tert-butyl(dimethyl)silyl]oxy]-7,10,13-trimethyl-1,2,3,4,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-7-ol

(3S,7S,8R,9S,10R,13S,14S,17S)-3,17-bis[[tert-butyl(dimethyl)silyl]oxy]-7,10,13-trimethyl-1,2,3,4,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-7-ol (PubChem CID 10918647) has the molecular formula C32H60O3Si2 and a molecular weight of 549.00 g/mol. Its IUPAC name is (3S,7S,8R,9S,10R,13S,14S,17S)-3,17-bis[[tert-butyl(dimethyl)silyl]oxy]-7,10,13-trimethyl-1,2,3,4,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-7-ol.

Molecular Properties

• Compound Name: (3S,7S,8R,9S,10R,13S,14S,17S)-3,17-bis[[tert-butyl(dimethyl)silyl]oxy]-7,10,13-trimethyl-1,2,3,4,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-7-ol
• PubChem CID: 10918647
• Molecular Formula: C32H60O3Si2
• Molecular Weight: 549.00 g/mol
• Exact Mass: 548.41
• IUPAC Name: (3S,7S,8R,9S,10R,13S,14S,17S)-3,17-bis[[tert-butyl(dimethyl)silyl]oxy]-7,10,13-trimethyl-1,2,3,4,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-7-ol
• SMILES: CC(C)(C)[Si](C)(C)O[C@H]1CC[C@@]2(C)C(=C[C@@](C)(O)[C@H]3[C@@H]4CC[C@H](O[Si](C)(C)C(C)(C)C)[C@@]4(C)CC[C@@H]32)C1
• InChI: InChI=1S/C32H60O3Si2/c1-28(2,3)36(10,11)34-23-16-18-30(7)22(20-23)21-32(9,33)27-24-14-15-26(31(24,8)19-17-25(27)30)35-37(12,13)29(4,5)6/h21,23-27,33H,14-20H2,1-13H3/t23-,24-,25-,26-,27-,30-,31-,32+/m0/s1
• InChIKey: VZPNVEAPUWJFPN-OPVGGYBHSA-N
• XLogP: 9.09
• TPSA: 38.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	549.00
LogP ≤ 5	9.09
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 (3S,7S,8R,9S,10R,13S,14S,17S)-3,17-bis[[tert-butyl(dimethyl)silyl]oxy]-7,10,13-trimethyl-1,2,3,4,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-7-ol?

The IUPAC name of (3S,7S,8R,9S,10R,13S,14S,17S)-3,17-bis[[tert-butyl(dimethyl)silyl]oxy]-7,10,13-trimethyl-1,2,3,4,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-7-ol (CID 10918647) is (3S,7S,8R,9S,10R,13S,14S,17S)-3,17-bis[[tert-butyl(dimethyl)silyl]oxy]-7,10,13-trimethyl-1,2,3,4,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-7-ol.

What is the SMILES notation for (3S,7S,8R,9S,10R,13S,14S,17S)-3,17-bis[[tert-butyl(dimethyl)silyl]oxy]-7,10,13-trimethyl-1,2,3,4,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-7-ol?

The canonical SMILES for (3S,7S,8R,9S,10R,13S,14S,17S)-3,17-bis[[tert-butyl(dimethyl)silyl]oxy]-7,10,13-trimethyl-1,2,3,4,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-7-ol is CC(C)(C)[Si](C)(C)O[C@H]1CC[C@@]2(C)C(=C[C@@](C)(O)[C@H]3[C@@H]4CC[C@H](O[Si](C)(C)C(C)(C)C)[C@@]4(C)CC[C@@H]32)C1.

What is the InChIKey of (3S,7S,8R,9S,10R,13S,14S,17S)-3,17-bis[[tert-butyl(dimethyl)silyl]oxy]-7,10,13-trimethyl-1,2,3,4,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-7-ol?

The InChIKey is VZPNVEAPUWJFPN-OPVGGYBHSA-N. The full InChI is InChI=1S/C32H60O3Si2/c1-28(2,3)36(10,11)34-23-16-18-30(7)22(20-23)21-32(9,33)27-24-14-15-26(31(24,8)19-17-25(27)30)35-37(12,13)29(4,5)6/h21,23-27,33H,14-20H2,1-13H3/t23-,24-,25-,26-,27-,30-,31-,32+/m0/s1.

What are the key properties of (3S,7S,8R,9S,10R,13S,14S,17S)-3,17-bis[[tert-butyl(dimethyl)silyl]oxy]-7,10,13-trimethyl-1,2,3,4,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-7-ol?

(3S,7S,8R,9S,10R,13S,14S,17S)-3,17-bis[[tert-butyl(dimethyl)silyl]oxy]-7,10,13-trimethyl-1,2,3,4,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-7-ol has a molecular weight of 549.00 g/mol, XLogP of 9.09, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,7S,8R,9S,10R,13S,14S,17S)-3,17-bis[[tert-butyl(dimethyl)silyl]oxy]-7,10,13-trimethyl-1,2,3,4,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-7-ol is sourced from PubChem (CID 10918647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).