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

C34H48O4SSi — CID 54283872

IUPACphenyl [(1S,3S,9S,10R,13S,14S)-1-[tert-butyl(dimethyl)silyl]oxy-17-ethyl-3-hydroxy-10,13-dimethyl-1,2,4,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-3-yl]sulfanylformate
SMILESCCC1=CC[C@H]2C3=CC=C4C[C@](O)(SC(=O)Oc5ccccc5)C[C@H](O[Si](C)(C)C(C)(C)C)[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C34H48O4SSi/c1-9-23-16-18-27-26-17-15-24-21-34(36,39-30(35)37-25-13-11-10-12-14-25)22-29(38-40(7,8)31(2,3)4)33(24,6)28(26)19-20-32(23,27)5/h10-17,27-29,36H,9,18-22H2,1-8H3/t27-,28-,29-,32+,33-,34-/m0/s1
InChIKeyRSSIRXQAFXQEKK-BXUCRURNSA-N
MW580.91 g/mol
LogP9.44
Rot. Bonds5

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

phenyl [(1S,3S,9S,10R,13S,14S)-1-[tert-butyl(dimethyl)silyl]oxy-17-ethyl-3-hydroxy-10,13-dimethyl-1,2,4,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-3-yl]sulfanylformate (PubChem CID 54283872) has the molecular formula C34H48O4SSi and a molecular weight of 580.91 g/mol. Its IUPAC name is phenyl [(1S,3S,9S,10R,13S,14S)-1-[tert-butyl(dimethyl)silyl]oxy-17-ethyl-3-hydroxy-10,13-dimethyl-1,2,4,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-3-yl]sulfanylformate.

Molecular Properties

Compound Namephenyl [(1S,3S,9S,10R,13S,14S)-1-[tert-butyl(dimethyl)silyl]oxy-17-ethyl-3-hydroxy-10,13-dimethyl-1,2,4,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-3-yl]sulfanylformate
PubChem CID54283872
Molecular FormulaC34H48O4SSi
Molecular Weight580.91 g/mol
Exact Mass580.30
IUPAC Namephenyl [(1S,3S,9S,10R,13S,14S)-1-[tert-butyl(dimethyl)silyl]oxy-17-ethyl-3-hydroxy-10,13-dimethyl-1,2,4,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-3-yl]sulfanylformate
SMILESCCC1=CC[C@H]2C3=CC=C4C[C@](O)(SC(=O)Oc5ccccc5)C[C@H](O[Si](C)(C)C(C)(C)C)[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C34H48O4SSi/c1-9-23-16-18-27-26-17-15-24-21-34(36,39-30(35)37-25-13-11-10-12-14-25)22-29(38-40(7,8)31(2,3)4)33(24,6)28(26)19-20-32(23,27)5/h10-17,27-29,36H,9,18-22H2,1-8H3/t27-,28-,29-,32+,33-,34-/m0/s1
InChIKeyRSSIRXQAFXQEKK-BXUCRURNSA-N
XLogP9.44
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.91
LogP ≤ 59.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Analyze phenyl [(1S,3S,9S,10R,13S,14S)-1-[tert-butyl(dimethyl)silyl]oxy-17-ethyl-3-hydroxy-10,13-dimethyl-1,2,4,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-3-yl]sulfanylformate with MolForge

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Related Compounds

1alpha,3beta-bis(tert-butyldimethylsilyloxy)-20(S)-phenoxycarbonylthiopregna-5,7,16-triene
CID 12019511
1alpha-(tert-butyldimethylsilyloxy)-3beta-hydroxy-20(S)-phenoxycarbonylthio-pregna-5,7,16-triene
CID 12019512
phenyl [(1S,3S,9S,10R,13S,14S)-1,3-bis[[tert-butyl(dimethyl)silyl]oxy]-17-ethyl-10,13-dimethyl-1,2,4,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-3-yl]sulfanylformate
CID 53802179
phenyl [(1S,5S)-3-[2-[(3aR,7aS)-1-ethyl-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-1,5-bis[[tert-butyl(dimethyl)silyl]oxy]-4-methylidenecyclohexyl]sulfanylformate
CID 54403321
phenyl [(1S,5S)-3-[2-[(3aS,7aS)-1-ethyl-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-1,5-bis[[tert-butyl(dimethyl)silyl]oxy]-4-methylidenecyclohexyl]sulfanylformate
CID 54403322
phenyl 1-[(3aS,4E,7aS)-4-[(2Z)-2-[(3S,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-1-yl]ethylsulfanylformate
CID 88102448
phenyl [(1S)-1-[(3aS,7aS)-4-[2-[(3S,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-1-yl]ethyl]sulfanylformate
CID 88102449
phenyl 1-[(1S,3R,9S,10R,13S,14S)-1-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-10,13-dimethyl-2,3,4,9,11,12,14,15-octahydro-1H-cyclopenta[a]phenanthren-17-yl]ethylsulfanylformate
CID 88102942
phenyl 1-[(9S,10R,13S,14S)-1-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-10,13-dimethyl-2,3,4,9,11,12,14,15-octahydro-1H-cyclopenta[a]phenanthren-17-yl]ethylsulfanylformate
CID 88102946
phenyl [(1R)-1-[(3aS,7aS)-4-[2-[(3S,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-1-yl]ethyl]sulfanylformate
CID 88103075
phenyl 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]ethylsulfanylformate
CID 88103123
phenyl 1-[(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]ethylsulfanylformate
CID 88103129

Frequently Asked Questions

What is the IUPAC name of phenyl [(1S,3S,9S,10R,13S,14S)-1-[tert-butyl(dimethyl)silyl]oxy-17-ethyl-3-hydroxy-10,13-dimethyl-1,2,4,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-3-yl]sulfanylformate?
The IUPAC name of phenyl [(1S,3S,9S,10R,13S,14S)-1-[tert-butyl(dimethyl)silyl]oxy-17-ethyl-3-hydroxy-10,13-dimethyl-1,2,4,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-3-yl]sulfanylformate (CID 54283872) is phenyl [(1S,3S,9S,10R,13S,14S)-1-[tert-butyl(dimethyl)silyl]oxy-17-ethyl-3-hydroxy-10,13-dimethyl-1,2,4,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-3-yl]sulfanylformate.
What is the SMILES notation for phenyl [(1S,3S,9S,10R,13S,14S)-1-[tert-butyl(dimethyl)silyl]oxy-17-ethyl-3-hydroxy-10,13-dimethyl-1,2,4,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-3-yl]sulfanylformate?
The canonical SMILES for phenyl [(1S,3S,9S,10R,13S,14S)-1-[tert-butyl(dimethyl)silyl]oxy-17-ethyl-3-hydroxy-10,13-dimethyl-1,2,4,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-3-yl]sulfanylformate is CCC1=CC[C@H]2C3=CC=C4C[C@](O)(SC(=O)Oc5ccccc5)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,3S,9S,10R,13S,14S)-1-[tert-butyl(dimethyl)silyl]oxy-17-ethyl-3-hydroxy-10,13-dimethyl-1,2,4,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-3-yl]sulfanylformate?
The InChIKey is RSSIRXQAFXQEKK-BXUCRURNSA-N. The full InChI is InChI=1S/C34H48O4SSi/c1-9-23-16-18-27-26-17-15-24-21-34(36,39-30(35)37-25-13-11-10-12-14-25)22-29(38-40(7,8)31(2,3)4)33(24,6)28(26)19-20-32(23,27)5/h10-17,27-29,36H,9,18-22H2,1-8H3/t27-,28-,29-,32+,33-,34-/m0/s1.
What are the key properties of phenyl [(1S,3S,9S,10R,13S,14S)-1-[tert-butyl(dimethyl)silyl]oxy-17-ethyl-3-hydroxy-10,13-dimethyl-1,2,4,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-3-yl]sulfanylformate?
phenyl [(1S,3S,9S,10R,13S,14S)-1-[tert-butyl(dimethyl)silyl]oxy-17-ethyl-3-hydroxy-10,13-dimethyl-1,2,4,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-3-yl]sulfanylformate has a molecular weight of 580.91 g/mol, XLogP of 9.44, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl [(1S,3S,9S,10R,13S,14S)-1-[tert-butyl(dimethyl)silyl]oxy-17-ethyl-3-hydroxy-10,13-dimethyl-1,2,4,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-3-yl]sulfanylformate is sourced from PubChem (CID 54283872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).