(1S,3R,9S,10R,13S,14R,16S,17R)-1,3-bis[[tert-butyl(dimethyl)silyl]oxy]-17-[(1R)-1-(4-hydroxy-4-methylpentyl)sulfanylethyl]-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-16-ol

C39H72O4SSi2 — CID 18666017

IUPAC(1S,3R,9S,10R,13S,14R,16S,17R)-1,3-bis[[tert-butyl(dimethyl)silyl]oxy]-17-[(1R)-1-(4-hydroxy-4-methylpentyl)sulfanylethyl]-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-16-ol
SMILESC[C@@H](SCCCC(C)(C)O)[C@H]1[C@@H](O)C[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/C39H72O4SSi2/c1-26(44-22-16-20-37(8,9)41)34-32(40)25-31-29-18-17-27-23-28(42-45(12,13)35(2,3)4)24-33(43-46(14,15)36(5,6)7)39(27,11)30(29)19-21-38(31,34)10/h17-18,26,28,30-34,40-41H,16,19-25H2,1-15H3/t26-,28-,30+,31+,32+,33+,34+,38+,39+/m1/s1
InChIKeyKDGFRQQWPYLAKN-BDFOFPBPSA-N
MW693.24 g/mol
LogP10.52
Rot. Bonds10

About (1S,3R,9S,10R,13S,14R,16S,17R)-1,3-bis[[tert-butyl(dimethyl)silyl]oxy]-17-[(1R)-1-(4-hydroxy-4-methylpentyl)sulfanylethyl]-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-16-ol

(1S,3R,9S,10R,13S,14R,16S,17R)-1,3-bis[[tert-butyl(dimethyl)silyl]oxy]-17-[(1R)-1-(4-hydroxy-4-methylpentyl)sulfanylethyl]-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-16-ol (PubChem CID 18666017) has the molecular formula C39H72O4SSi2 and a molecular weight of 693.24 g/mol. Its IUPAC name is (1S,3R,9S,10R,13S,14R,16S,17R)-1,3-bis[[tert-butyl(dimethyl)silyl]oxy]-17-[(1R)-1-(4-hydroxy-4-methylpentyl)sulfanylethyl]-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-16-ol.

Molecular Properties

Compound Name(1S,3R,9S,10R,13S,14R,16S,17R)-1,3-bis[[tert-butyl(dimethyl)silyl]oxy]-17-[(1R)-1-(4-hydroxy-4-methylpentyl)sulfanylethyl]-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-16-ol
PubChem CID18666017
Molecular FormulaC39H72O4SSi2
Molecular Weight693.24 g/mol
Exact Mass692.47
IUPAC Name(1S,3R,9S,10R,13S,14R,16S,17R)-1,3-bis[[tert-butyl(dimethyl)silyl]oxy]-17-[(1R)-1-(4-hydroxy-4-methylpentyl)sulfanylethyl]-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-16-ol
SMILESC[C@@H](SCCCC(C)(C)O)[C@H]1[C@@H](O)C[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/C39H72O4SSi2/c1-26(44-22-16-20-37(8,9)41)34-32(40)25-31-29-18-17-27-23-28(42-45(12,13)35(2,3)4)24-33(43-46(14,15)36(5,6)7)39(27,11)30(29)19-21-38(31,34)10/h17-18,26,28,30-34,40-41H,16,19-25H2,1-15H3/t26-,28-,30+,31+,32+,33+,34+,38+,39+/m1/s1
InChIKeyKDGFRQQWPYLAKN-BDFOFPBPSA-N
XLogP10.52
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500693.24
LogP ≤ 510.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (1S,3R,9S,10R,13S,14R,16S,17R)-1,3-bis[[tert-butyl(dimethyl)silyl]oxy]-17-[(1R)-1-(4-hydroxy-4-methylpentyl)sulfanylethyl]-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-16-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,3R,9S,10R,13S,14R,16S,17R)-1,3-bis[[tert-butyl(dimethyl)silyl]oxy]-17-[(1R)-1-(4-hydroxy-4-methylpentyl)sulfanylethyl]-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-16-ol?
The IUPAC name of (1S,3R,9S,10R,13S,14R,16S,17R)-1,3-bis[[tert-butyl(dimethyl)silyl]oxy]-17-[(1R)-1-(4-hydroxy-4-methylpentyl)sulfanylethyl]-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-16-ol (CID 18666017) is (1S,3R,9S,10R,13S,14R,16S,17R)-1,3-bis[[tert-butyl(dimethyl)silyl]oxy]-17-[(1R)-1-(4-hydroxy-4-methylpentyl)sulfanylethyl]-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-16-ol.
What is the SMILES notation for (1S,3R,9S,10R,13S,14R,16S,17R)-1,3-bis[[tert-butyl(dimethyl)silyl]oxy]-17-[(1R)-1-(4-hydroxy-4-methylpentyl)sulfanylethyl]-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-16-ol?
The canonical SMILES for (1S,3R,9S,10R,13S,14R,16S,17R)-1,3-bis[[tert-butyl(dimethyl)silyl]oxy]-17-[(1R)-1-(4-hydroxy-4-methylpentyl)sulfanylethyl]-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-16-ol is C[C@@H](SCCCC(C)(C)O)[C@H]1[C@@H](O)C[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 (1S,3R,9S,10R,13S,14R,16S,17R)-1,3-bis[[tert-butyl(dimethyl)silyl]oxy]-17-[(1R)-1-(4-hydroxy-4-methylpentyl)sulfanylethyl]-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-16-ol?
The InChIKey is KDGFRQQWPYLAKN-BDFOFPBPSA-N. The full InChI is InChI=1S/C39H72O4SSi2/c1-26(44-22-16-20-37(8,9)41)34-32(40)25-31-29-18-17-27-23-28(42-45(12,13)35(2,3)4)24-33(43-46(14,15)36(5,6)7)39(27,11)30(29)19-21-38(31,34)10/h17-18,26,28,30-34,40-41H,16,19-25H2,1-15H3/t26-,28-,30+,31+,32+,33+,34+,38+,39+/m1/s1.
What are the key properties of (1S,3R,9S,10R,13S,14R,16S,17R)-1,3-bis[[tert-butyl(dimethyl)silyl]oxy]-17-[(1R)-1-(4-hydroxy-4-methylpentyl)sulfanylethyl]-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-16-ol?
(1S,3R,9S,10R,13S,14R,16S,17R)-1,3-bis[[tert-butyl(dimethyl)silyl]oxy]-17-[(1R)-1-(4-hydroxy-4-methylpentyl)sulfanylethyl]-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-16-ol has a molecular weight of 693.24 g/mol, XLogP of 10.52, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3R,9S,10R,13S,14R,16S,17R)-1,3-bis[[tert-butyl(dimethyl)silyl]oxy]-17-[(1R)-1-(4-hydroxy-4-methylpentyl)sulfanylethyl]-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-16-ol is sourced from PubChem (CID 18666017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).