(2R)-1-[(1R)-1-[(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]ethoxy]-3-methylbutan-2-ol

C38H68O4Si2 — CID 22959759

IUPAC(2R)-1-[(1R)-1-[(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]ethoxy]-3-methylbutan-2-ol
SMILESCC(C)[C@@H](O)CO[C@H](C)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
InChIInChI=1S/C38H68O4Si2/c1-25(2)33(39)24-40-26(3)30-18-19-31-29-17-16-27-22-28(41-43(12,13)35(4,5)6)23-34(42-44(14,15)36(7,8)9)38(27,11)32(29)20-21-37(30,31)10/h16-18,25-26,28,31-34,39H,19-24H2,1-15H3/t26-,28-,31+,32+,33+,34+,37-,38+/m1/s1
InChIKeyLBPKINMJTJBNSH-UFCWAHQKSA-N
MW645.13 g/mol
LogP10.22
Rot. Bonds9

About (2R)-1-[(1R)-1-[(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]ethoxy]-3-methylbutan-2-ol

(2R)-1-[(1R)-1-[(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]ethoxy]-3-methylbutan-2-ol (PubChem CID 22959759) has the molecular formula C38H68O4Si2 and a molecular weight of 645.13 g/mol. Its IUPAC name is (2R)-1-[(1R)-1-[(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]ethoxy]-3-methylbutan-2-ol.

Molecular Properties

Compound Name(2R)-1-[(1R)-1-[(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]ethoxy]-3-methylbutan-2-ol
PubChem CID22959759
Molecular FormulaC38H68O4Si2
Molecular Weight645.13 g/mol
Exact Mass644.47
IUPAC Name(2R)-1-[(1R)-1-[(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]ethoxy]-3-methylbutan-2-ol
SMILESCC(C)[C@@H](O)CO[C@H](C)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
InChIInChI=1S/C38H68O4Si2/c1-25(2)33(39)24-40-26(3)30-18-19-31-29-17-16-27-22-28(41-43(12,13)35(4,5)6)23-34(42-44(14,15)36(7,8)9)38(27,11)32(29)20-21-37(30,31)10/h16-18,25-26,28,31-34,39H,19-24H2,1-15H3/t26-,28-,31+,32+,33+,34+,37-,38+/m1/s1
InChIKeyLBPKINMJTJBNSH-UFCWAHQKSA-N
XLogP10.22
TPSA47.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500645.13
LogP ≤ 510.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (2R)-1-[(1R)-1-[(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]ethoxy]-3-methylbutan-2-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R)-1-[(1R)-1-[(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]ethoxy]-3-methylbutan-2-ol?
The IUPAC name of (2R)-1-[(1R)-1-[(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]ethoxy]-3-methylbutan-2-ol (CID 22959759) is (2R)-1-[(1R)-1-[(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]ethoxy]-3-methylbutan-2-ol.
What is the SMILES notation for (2R)-1-[(1R)-1-[(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]ethoxy]-3-methylbutan-2-ol?
The canonical SMILES for (2R)-1-[(1R)-1-[(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]ethoxy]-3-methylbutan-2-ol is CC(C)[C@@H](O)CO[C@H](C)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 (2R)-1-[(1R)-1-[(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]ethoxy]-3-methylbutan-2-ol?
The InChIKey is LBPKINMJTJBNSH-UFCWAHQKSA-N. The full InChI is InChI=1S/C38H68O4Si2/c1-25(2)33(39)24-40-26(3)30-18-19-31-29-17-16-27-22-28(41-43(12,13)35(4,5)6)23-34(42-44(14,15)36(7,8)9)38(27,11)32(29)20-21-37(30,31)10/h16-18,25-26,28,31-34,39H,19-24H2,1-15H3/t26-,28-,31+,32+,33+,34+,37-,38+/m1/s1.
What are the key properties of (2R)-1-[(1R)-1-[(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]ethoxy]-3-methylbutan-2-ol?
(2R)-1-[(1R)-1-[(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]ethoxy]-3-methylbutan-2-ol has a molecular weight of 645.13 g/mol, XLogP of 10.22, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[(1R)-1-[(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]ethoxy]-3-methylbutan-2-ol is sourced from PubChem (CID 22959759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).