(1S,3R,9S,10R,13S,14R,17R)-1,3-bis[[tert-butyl(dimethyl)silyl]oxy]-17-[(1R)-1-(3-hydroxy-3-methylbutyl)sulfanylethyl]-10,13-dimethyl-1,2,3,4,9,11,12,14,15,17-decahydrocyclopenta[a]phenanthren-16-one

C38H68O4SSi2 — CID 18666014

IUPAC(1S,3R,9S,10R,13S,14R,17R)-1,3-bis[[tert-butyl(dimethyl)silyl]oxy]-17-[(1R)-1-(3-hydroxy-3-methylbutyl)sulfanylethyl]-10,13-dimethyl-1,2,3,4,9,11,12,14,15,17-decahydrocyclopenta[a]phenanthren-16-one
SMILESC[C@@H](SCCC(C)(C)O)[C@H]1C(=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/C38H68O4SSi2/c1-25(43-21-20-36(8,9)40)33-31(39)24-30-28-17-16-26-22-27(41-44(12,13)34(2,3)4)23-32(42-45(14,15)35(5,6)7)38(26,11)29(28)18-19-37(30,33)10/h16-17,25,27,29-30,32-33,40H,18-24H2,1-15H3/t25-,27-,29+,30+,32+,33+,37+,38+/m1/s1
InChIKeyKODVNFBRBKZQAX-KSISTBQCSA-N
MW677.20 g/mol
LogP10.34
Rot. Bonds9

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

(1S,3R,9S,10R,13S,14R,17R)-1,3-bis[[tert-butyl(dimethyl)silyl]oxy]-17-[(1R)-1-(3-hydroxy-3-methylbutyl)sulfanylethyl]-10,13-dimethyl-1,2,3,4,9,11,12,14,15,17-decahydrocyclopenta[a]phenanthren-16-one (PubChem CID 18666014) has the molecular formula C38H68O4SSi2 and a molecular weight of 677.20 g/mol. Its IUPAC name is (1S,3R,9S,10R,13S,14R,17R)-1,3-bis[[tert-butyl(dimethyl)silyl]oxy]-17-[(1R)-1-(3-hydroxy-3-methylbutyl)sulfanylethyl]-10,13-dimethyl-1,2,3,4,9,11,12,14,15,17-decahydrocyclopenta[a]phenanthren-16-one.

Molecular Properties

Compound Name(1S,3R,9S,10R,13S,14R,17R)-1,3-bis[[tert-butyl(dimethyl)silyl]oxy]-17-[(1R)-1-(3-hydroxy-3-methylbutyl)sulfanylethyl]-10,13-dimethyl-1,2,3,4,9,11,12,14,15,17-decahydrocyclopenta[a]phenanthren-16-one
PubChem CID18666014
Molecular FormulaC38H68O4SSi2
Molecular Weight677.20 g/mol
Exact Mass676.44
IUPAC Name(1S,3R,9S,10R,13S,14R,17R)-1,3-bis[[tert-butyl(dimethyl)silyl]oxy]-17-[(1R)-1-(3-hydroxy-3-methylbutyl)sulfanylethyl]-10,13-dimethyl-1,2,3,4,9,11,12,14,15,17-decahydrocyclopenta[a]phenanthren-16-one
SMILESC[C@@H](SCCC(C)(C)O)[C@H]1C(=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/C38H68O4SSi2/c1-25(43-21-20-36(8,9)40)33-31(39)24-30-28-17-16-26-22-27(41-44(12,13)34(2,3)4)23-32(42-45(14,15)35(5,6)7)38(26,11)29(28)18-19-37(30,33)10/h16-17,25,27,29-30,32-33,40H,18-24H2,1-15H3/t25-,27-,29+,30+,32+,33+,37+,38+/m1/s1
InChIKeyKODVNFBRBKZQAX-KSISTBQCSA-N
XLogP10.34
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500677.20
LogP ≤ 510.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of (1S,3R,9S,10R,13S,14R,17R)-1,3-bis[[tert-butyl(dimethyl)silyl]oxy]-17-[(1R)-1-(3-hydroxy-3-methylbutyl)sulfanylethyl]-10,13-dimethyl-1,2,3,4,9,11,12,14,15,17-decahydrocyclopenta[a]phenanthren-16-one?
The IUPAC name of (1S,3R,9S,10R,13S,14R,17R)-1,3-bis[[tert-butyl(dimethyl)silyl]oxy]-17-[(1R)-1-(3-hydroxy-3-methylbutyl)sulfanylethyl]-10,13-dimethyl-1,2,3,4,9,11,12,14,15,17-decahydrocyclopenta[a]phenanthren-16-one (CID 18666014) is (1S,3R,9S,10R,13S,14R,17R)-1,3-bis[[tert-butyl(dimethyl)silyl]oxy]-17-[(1R)-1-(3-hydroxy-3-methylbutyl)sulfanylethyl]-10,13-dimethyl-1,2,3,4,9,11,12,14,15,17-decahydrocyclopenta[a]phenanthren-16-one.
What is the SMILES notation for (1S,3R,9S,10R,13S,14R,17R)-1,3-bis[[tert-butyl(dimethyl)silyl]oxy]-17-[(1R)-1-(3-hydroxy-3-methylbutyl)sulfanylethyl]-10,13-dimethyl-1,2,3,4,9,11,12,14,15,17-decahydrocyclopenta[a]phenanthren-16-one?
The canonical SMILES for (1S,3R,9S,10R,13S,14R,17R)-1,3-bis[[tert-butyl(dimethyl)silyl]oxy]-17-[(1R)-1-(3-hydroxy-3-methylbutyl)sulfanylethyl]-10,13-dimethyl-1,2,3,4,9,11,12,14,15,17-decahydrocyclopenta[a]phenanthren-16-one is C[C@@H](SCCC(C)(C)O)[C@H]1C(=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,17R)-1,3-bis[[tert-butyl(dimethyl)silyl]oxy]-17-[(1R)-1-(3-hydroxy-3-methylbutyl)sulfanylethyl]-10,13-dimethyl-1,2,3,4,9,11,12,14,15,17-decahydrocyclopenta[a]phenanthren-16-one?
The InChIKey is KODVNFBRBKZQAX-KSISTBQCSA-N. The full InChI is InChI=1S/C38H68O4SSi2/c1-25(43-21-20-36(8,9)40)33-31(39)24-30-28-17-16-26-22-27(41-44(12,13)34(2,3)4)23-32(42-45(14,15)35(5,6)7)38(26,11)29(28)18-19-37(30,33)10/h16-17,25,27,29-30,32-33,40H,18-24H2,1-15H3/t25-,27-,29+,30+,32+,33+,37+,38+/m1/s1.
What are the key properties of (1S,3R,9S,10R,13S,14R,17R)-1,3-bis[[tert-butyl(dimethyl)silyl]oxy]-17-[(1R)-1-(3-hydroxy-3-methylbutyl)sulfanylethyl]-10,13-dimethyl-1,2,3,4,9,11,12,14,15,17-decahydrocyclopenta[a]phenanthren-16-one?
(1S,3R,9S,10R,13S,14R,17R)-1,3-bis[[tert-butyl(dimethyl)silyl]oxy]-17-[(1R)-1-(3-hydroxy-3-methylbutyl)sulfanylethyl]-10,13-dimethyl-1,2,3,4,9,11,12,14,15,17-decahydrocyclopenta[a]phenanthren-16-one has a molecular weight of 677.20 g/mol, XLogP of 10.34, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3R,9S,10R,13S,14R,17R)-1,3-bis[[tert-butyl(dimethyl)silyl]oxy]-17-[(1R)-1-(3-hydroxy-3-methylbutyl)sulfanylethyl]-10,13-dimethyl-1,2,3,4,9,11,12,14,15,17-decahydrocyclopenta[a]phenanthren-16-one is sourced from PubChem (CID 18666014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).