phenyl [(1S)-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]ethyl]sulfanylformate

C40H62O4SSi2 — CID 12019511

IUPACphenyl [(1S)-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]ethyl]sulfanylformate
SMILESC[C@H](SC(=O)Oc1ccccc1)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/C40H62O4SSi2/c1-27(45-36(41)42-29-17-15-14-16-18-29)32-21-22-33-31-20-19-28-25-30(43-46(10,11)37(2,3)4)26-35(44-47(12,13)38(5,6)7)40(28,9)34(31)23-24-39(32,33)8/h14-21,27,30,33-35H,22-26H2,1-13H3/t27-,30+,33-,34-,35-,39+,40-/m0/s1
InChIKeyKRQLEXKOBCIRES-BKISNSORSA-N
MW695.17 g/mol
LogP12.12
Rot. Bonds7

About phenyl [(1S)-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]ethyl]sulfanylformate

phenyl [(1S)-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]ethyl]sulfanylformate (PubChem CID 12019511) has the molecular formula C40H62O4SSi2 and a molecular weight of 695.17 g/mol. Its IUPAC name is phenyl [(1S)-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]ethyl]sulfanylformate.

Molecular Properties

Compound Namephenyl [(1S)-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]ethyl]sulfanylformate
PubChem CID12019511
Molecular FormulaC40H62O4SSi2
Molecular Weight695.17 g/mol
Exact Mass694.39
IUPAC Namephenyl [(1S)-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]ethyl]sulfanylformate
SMILESC[C@H](SC(=O)Oc1ccccc1)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/C40H62O4SSi2/c1-27(45-36(41)42-29-17-15-14-16-18-29)32-21-22-33-31-20-19-28-25-30(43-46(10,11)37(2,3)4)26-35(44-47(12,13)38(5,6)7)40(28,9)34(31)23-24-39(32,33)8/h14-21,27,30,33-35H,22-26H2,1-13H3/t27-,30+,33-,34-,35-,39+,40-/m0/s1
InChIKeyKRQLEXKOBCIRES-BKISNSORSA-N
XLogP12.12
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500695.17
LogP ≤ 512.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze phenyl [(1S)-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]ethyl]sulfanylformate with MolForge

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Frequently Asked Questions

What is the IUPAC name of phenyl [(1S)-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]ethyl]sulfanylformate?
The IUPAC name of phenyl [(1S)-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]ethyl]sulfanylformate (CID 12019511) is phenyl [(1S)-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]ethyl]sulfanylformate.
What is the SMILES notation for phenyl [(1S)-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]ethyl]sulfanylformate?
The canonical SMILES for phenyl [(1S)-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]ethyl]sulfanylformate is C[C@H](SC(=O)Oc1ccccc1)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 phenyl [(1S)-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]ethyl]sulfanylformate?
The InChIKey is KRQLEXKOBCIRES-BKISNSORSA-N. The full InChI is InChI=1S/C40H62O4SSi2/c1-27(45-36(41)42-29-17-15-14-16-18-29)32-21-22-33-31-20-19-28-25-30(43-46(10,11)37(2,3)4)26-35(44-47(12,13)38(5,6)7)40(28,9)34(31)23-24-39(32,33)8/h14-21,27,30,33-35H,22-26H2,1-13H3/t27-,30+,33-,34-,35-,39+,40-/m0/s1.
What are the key properties of phenyl [(1S)-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]ethyl]sulfanylformate?
phenyl [(1S)-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]ethyl]sulfanylformate has a molecular weight of 695.17 g/mol, XLogP of 12.12, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl [(1S)-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]ethyl]sulfanylformate is sourced from PubChem (CID 12019511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).