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

C33H58O3Si2 — CID 91496769

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

(3S,9S,10R,13S,14S)-1,3-bis[[tert-butyl(dimethyl)silyl]oxy]-17-ethyl-10,13-dimethyl-1,2,4,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-3-ol (PubChem CID 91496769) has the molecular formula C33H58O3Si2 and a molecular weight of 559.00 g/mol. Its IUPAC name is (3S,9S,10R,13S,14S)-1,3-bis[[tert-butyl(dimethyl)silyl]oxy]-17-ethyl-10,13-dimethyl-1,2,4,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-3-ol.

Molecular Properties

• Compound Name: (3S,9S,10R,13S,14S)-1,3-bis[[tert-butyl(dimethyl)silyl]oxy]-17-ethyl-10,13-dimethyl-1,2,4,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-3-ol
• PubChem CID: 91496769
• Molecular Formula: C33H58O3Si2
• Molecular Weight: 559.00 g/mol
• Exact Mass: 558.39
• IUPAC Name: (3S,9S,10R,13S,14S)-1,3-bis[[tert-butyl(dimethyl)silyl]oxy]-17-ethyl-10,13-dimethyl-1,2,4,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-3-ol
• SMILES: CCC1=CC[C@H]2C3=CC=C4C[C@](O)(O[Si](C)(C)C(C)(C)C)CC(O[Si](C)(C)C(C)(C)C)[C@]4(C)[C@H]3CC[C@]12C
• InChI: InChI=1S/C33H58O3Si2/c1-14-23-16-18-26-25-17-15-24-21-33(34,36-38(12,13)30(5,6)7)22-28(35-37(10,11)29(2,3)4)32(24,9)27(25)19-20-31(23,26)8/h15-17,26-28,34H,14,18-22H2,1-13H3/t26-,27-,28?,31+,32-,33-/m0/s1
• InChIKey: CXWVGDQZMFGAAT-MFXGGLKESA-N
• XLogP: 9.53
• TPSA: 38.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	559.00
LogP ≤ 5	9.53
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of (3S,9S,10R,13S,14S)-1,3-bis[[tert-butyl(dimethyl)silyl]oxy]-17-ethyl-10,13-dimethyl-1,2,4,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-3-ol (CID 91496769) is (3S,9S,10R,13S,14S)-1,3-bis[[tert-butyl(dimethyl)silyl]oxy]-17-ethyl-10,13-dimethyl-1,2,4,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-3-ol.

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

The canonical SMILES for (3S,9S,10R,13S,14S)-1,3-bis[[tert-butyl(dimethyl)silyl]oxy]-17-ethyl-10,13-dimethyl-1,2,4,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-3-ol is CCC1=CC[C@H]2C3=CC=C4C[C@](O)(O[Si](C)(C)C(C)(C)C)CC(O[Si](C)(C)C(C)(C)C)[C@]4(C)[C@H]3CC[C@]12C.

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

The InChIKey is CXWVGDQZMFGAAT-MFXGGLKESA-N. The full InChI is InChI=1S/C33H58O3Si2/c1-14-23-16-18-26-25-17-15-24-21-33(34,36-38(12,13)30(5,6)7)22-28(35-37(10,11)29(2,3)4)32(24,9)27(25)19-20-31(23,26)8/h15-17,26-28,34H,14,18-22H2,1-13H3/t26-,27-,28?,31+,32-,33-/m0/s1.

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

(3S,9S,10R,13S,14S)-1,3-bis[[tert-butyl(dimethyl)silyl]oxy]-17-ethyl-10,13-dimethyl-1,2,4,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-3-ol has a molecular weight of 559.00 g/mol, XLogP of 9.53, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,9S,10R,13S,14S)-1,3-bis[[tert-butyl(dimethyl)silyl]oxy]-17-ethyl-10,13-dimethyl-1,2,4,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-3-ol is sourced from PubChem (CID 91496769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).