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

C33H58O3Si2 — CID 70149392

IUPAC(1R)-1-[(9S,10R,13S,14S)-3,3-bis[[tert-butyl(dimethyl)silyl]oxy]-10,13-dimethyl-1,2,4,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-17-yl]ethanol
SMILESC[C@@H](O)C1=CC[C@H]2C3=CC=C4CC(O[Si](C)(C)C(C)(C)C)(O[Si](C)(C)C(C)(C)C)CC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C33H58O3Si2/c1-23(34)26-16-17-27-25-15-14-24-22-33(35-37(10,11)29(2,3)4,36-38(12,13)30(5,6)7)21-20-31(24,8)28(25)18-19-32(26,27)9/h14-16,23,27-28,34H,17-22H2,1-13H3/t23-,27+,28+,31+,32-/m1/s1
InChIKeyDOLDGVGHAXUWPI-YUAGQOQUSA-N
MW559.00 g/mol
LogP9.53
Rot. Bonds5

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

(1R)-1-[(9S,10R,13S,14S)-3,3-bis[[tert-butyl(dimethyl)silyl]oxy]-10,13-dimethyl-1,2,4,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-17-yl]ethanol (PubChem CID 70149392) has the molecular formula C33H58O3Si2 and a molecular weight of 559.00 g/mol. Its IUPAC name is (1R)-1-[(9S,10R,13S,14S)-3,3-bis[[tert-butyl(dimethyl)silyl]oxy]-10,13-dimethyl-1,2,4,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-17-yl]ethanol.

Molecular Properties

Compound Name(1R)-1-[(9S,10R,13S,14S)-3,3-bis[[tert-butyl(dimethyl)silyl]oxy]-10,13-dimethyl-1,2,4,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-17-yl]ethanol
PubChem CID70149392
Molecular FormulaC33H58O3Si2
Molecular Weight559.00 g/mol
Exact Mass558.39
IUPAC Name(1R)-1-[(9S,10R,13S,14S)-3,3-bis[[tert-butyl(dimethyl)silyl]oxy]-10,13-dimethyl-1,2,4,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-17-yl]ethanol
SMILESC[C@@H](O)C1=CC[C@H]2C3=CC=C4CC(O[Si](C)(C)C(C)(C)C)(O[Si](C)(C)C(C)(C)C)CC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C33H58O3Si2/c1-23(34)26-16-17-27-25-15-14-24-22-33(35-37(10,11)29(2,3)4,36-38(12,13)30(5,6)7)21-20-31(24,8)28(25)18-19-32(26,27)9/h14-16,23,27-28,34H,17-22H2,1-13H3/t23-,27+,28+,31+,32-/m1/s1
InChIKeyDOLDGVGHAXUWPI-YUAGQOQUSA-N
XLogP9.53
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.00
LogP ≤ 59.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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'}

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Frequently Asked Questions

What is the IUPAC name of (1R)-1-[(9S,10R,13S,14S)-3,3-bis[[tert-butyl(dimethyl)silyl]oxy]-10,13-dimethyl-1,2,4,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-17-yl]ethanol?
The IUPAC name of (1R)-1-[(9S,10R,13S,14S)-3,3-bis[[tert-butyl(dimethyl)silyl]oxy]-10,13-dimethyl-1,2,4,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-17-yl]ethanol (CID 70149392) is (1R)-1-[(9S,10R,13S,14S)-3,3-bis[[tert-butyl(dimethyl)silyl]oxy]-10,13-dimethyl-1,2,4,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-17-yl]ethanol.
What is the SMILES notation for (1R)-1-[(9S,10R,13S,14S)-3,3-bis[[tert-butyl(dimethyl)silyl]oxy]-10,13-dimethyl-1,2,4,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-17-yl]ethanol?
The canonical SMILES for (1R)-1-[(9S,10R,13S,14S)-3,3-bis[[tert-butyl(dimethyl)silyl]oxy]-10,13-dimethyl-1,2,4,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-17-yl]ethanol is C[C@@H](O)C1=CC[C@H]2C3=CC=C4CC(O[Si](C)(C)C(C)(C)C)(O[Si](C)(C)C(C)(C)C)CC[C@]4(C)[C@H]3CC[C@]12C.
What is the InChIKey of (1R)-1-[(9S,10R,13S,14S)-3,3-bis[[tert-butyl(dimethyl)silyl]oxy]-10,13-dimethyl-1,2,4,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-17-yl]ethanol?
The InChIKey is DOLDGVGHAXUWPI-YUAGQOQUSA-N. The full InChI is InChI=1S/C33H58O3Si2/c1-23(34)26-16-17-27-25-15-14-24-22-33(35-37(10,11)29(2,3)4,36-38(12,13)30(5,6)7)21-20-31(24,8)28(25)18-19-32(26,27)9/h14-16,23,27-28,34H,17-22H2,1-13H3/t23-,27+,28+,31+,32-/m1/s1.
What are the key properties of (1R)-1-[(9S,10R,13S,14S)-3,3-bis[[tert-butyl(dimethyl)silyl]oxy]-10,13-dimethyl-1,2,4,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-17-yl]ethanol?
(1R)-1-[(9S,10R,13S,14S)-3,3-bis[[tert-butyl(dimethyl)silyl]oxy]-10,13-dimethyl-1,2,4,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-17-yl]ethanol 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 (1R)-1-[(9S,10R,13S,14S)-3,3-bis[[tert-butyl(dimethyl)silyl]oxy]-10,13-dimethyl-1,2,4,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-17-yl]ethanol is sourced from PubChem (CID 70149392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).