1-[tert-butyl(dimethyl)silyl]oxy-5-[[(9S,10R,13R,14R,17S)-1-[5-[tert-butyl(dimethyl)silyl]oxy-4-hydroxy-4-methylpentyl]sulfanyl-17-ethyl-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]sulfanyl]-2-methylpentan-2-ol

C45H84O4S2Si2 — CID 57041818

IUPAC1-[tert-butyl(dimethyl)silyl]oxy-5-[[(9S,10R,13R,14R,17S)-1-[5-[tert-butyl(dimethyl)silyl]oxy-4-hydroxy-4-methylpentyl]sulfanyl-17-ethyl-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]sulfanyl]-2-methylpentan-2-ol
SMILESCC[C@H]1CC[C@H]2C3=CC=C4CC(SCCCC(C)(O)CO[Si](C)(C)C(C)(C)C)CC(SCCCC(C)(O)CO[Si](C)(C)C(C)(C)C)[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C45H84O4S2Si2/c1-16-33-20-22-37-36-21-19-34-29-35(50-27-17-24-42(8,46)31-48-52(12,13)40(2,3)4)30-39(45(34,11)38(36)23-26-44(33,37)10)51-28-18-25-43(9,47)32-49-53(14,15)41(5,6)7/h19,21,33,35,37-39,46-47H,16-18,20,22-32H2,1-15H3/t33-,35?,37-,38-,39?,42?,43?,44+,45-/m0/s1
InChIKeyRZZSTIAFZOBUPJ-XSVDKPJASA-N
MW809.47 g/mol
LogP12.81
Rot. Bonds17

About 1-[tert-butyl(dimethyl)silyl]oxy-5-[[(9S,10R,13R,14R,17S)-1-[5-[tert-butyl(dimethyl)silyl]oxy-4-hydroxy-4-methylpentyl]sulfanyl-17-ethyl-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]sulfanyl]-2-methylpentan-2-ol

1-[tert-butyl(dimethyl)silyl]oxy-5-[[(9S,10R,13R,14R,17S)-1-[5-[tert-butyl(dimethyl)silyl]oxy-4-hydroxy-4-methylpentyl]sulfanyl-17-ethyl-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]sulfanyl]-2-methylpentan-2-ol (PubChem CID 57041818) has the molecular formula C45H84O4S2Si2 and a molecular weight of 809.47 g/mol. Its IUPAC name is 1-[tert-butyl(dimethyl)silyl]oxy-5-[[(9S,10R,13R,14R,17S)-1-[5-[tert-butyl(dimethyl)silyl]oxy-4-hydroxy-4-methylpentyl]sulfanyl-17-ethyl-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]sulfanyl]-2-methylpentan-2-ol.

Molecular Properties

Compound Name1-[tert-butyl(dimethyl)silyl]oxy-5-[[(9S,10R,13R,14R,17S)-1-[5-[tert-butyl(dimethyl)silyl]oxy-4-hydroxy-4-methylpentyl]sulfanyl-17-ethyl-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]sulfanyl]-2-methylpentan-2-ol
PubChem CID57041818
Molecular FormulaC45H84O4S2Si2
Molecular Weight809.47 g/mol
Exact Mass808.53
IUPAC Name1-[tert-butyl(dimethyl)silyl]oxy-5-[[(9S,10R,13R,14R,17S)-1-[5-[tert-butyl(dimethyl)silyl]oxy-4-hydroxy-4-methylpentyl]sulfanyl-17-ethyl-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]sulfanyl]-2-methylpentan-2-ol
SMILESCC[C@H]1CC[C@H]2C3=CC=C4CC(SCCCC(C)(O)CO[Si](C)(C)C(C)(C)C)CC(SCCCC(C)(O)CO[Si](C)(C)C(C)(C)C)[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C45H84O4S2Si2/c1-16-33-20-22-37-36-21-19-34-29-35(50-27-17-24-42(8,46)31-48-52(12,13)40(2,3)4)30-39(45(34,11)38(36)23-26-44(33,37)10)51-28-18-25-43(9,47)32-49-53(14,15)41(5,6)7/h19,21,33,35,37-39,46-47H,16-18,20,22-32H2,1-15H3/t33-,35?,37-,38-,39?,42?,43?,44+,45-/m0/s1
InChIKeyRZZSTIAFZOBUPJ-XSVDKPJASA-N
XLogP12.81
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds17
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500809.47
LogP ≤ 512.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 1-[tert-butyl(dimethyl)silyl]oxy-5-[[(9S,10R,13R,14R,17S)-1-[5-[tert-butyl(dimethyl)silyl]oxy-4-hydroxy-4-methylpentyl]sulfanyl-17-ethyl-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]sulfanyl]-2-methylpentan-2-ol with MolForge

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Related Compounds

5-[[(9S,10R,13S,14S)-1-(4,5-dihydroxy-4-methylpentyl)sulfanyl-17-ethyl-10,13-dimethyl-2,3,4,9,11,12,14,15-octahydro-1H-cyclopenta[a]phenanthren-3-yl]sulfanyl]-2-methylpentane-1,2-diol
CID 56980554
(9S,10R,13R,14R,17S)-1,3-bis[[5-[tert-butyl(dimethyl)silyl]oxy-4-hydroxy-4-methylpentyl]sulfanyl]-17-ethyl-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-2-ol
CID 56986184
(9S,10R,13R,14R,17S)-1,3-bis[[4-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-3-methylbutyl]sulfanyl]-17-ethyl-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-2-ol
CID 57008576
(9S,10R,13R,14R,17S)-1,3-bis[[5-[tert-butyl(dimethyl)silyl]oxy-3-ethyl-3-hydroxypentyl]sulfanyl]-17-ethyl-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-2-ol
CID 57078572
3-ethyl-5-[[(9S,10R,13R,14R,17S)-17-ethyl-1-(3-ethyl-3,5-dihydroxypentyl)sulfanyl-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]sulfanyl]pentane-1,3-diol
CID 57105171
(9S,10R,13S,14R,17R)-1,3-bis[[5-[tert-butyl(dimethyl)silyl]oxy-4-hydroxy-4-methylpentyl]sulfanyl]-17-ethyl-10,13-dimethyl-1,2,3,4,9,11,12,14,15,17-decahydrocyclopenta[a]phenanthren-16-one
CID 57143575
5-[[(9S,10R,13R,14R,17S)-1-(4,5-dihydroxy-4-methylpentyl)sulfanyl-17-ethyl-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]sulfanyl]-2-methylpentane-1,2-diol
CID 57181034
(9S,10R,13S,14R,17R)-1,3-bis[[5-[tert-butyl(dimethyl)silyl]oxy-3-ethyl-3-hydroxypentyl]sulfanyl]-17-ethyl-10,13-dimethyl-1,2,3,4,9,11,12,14,15,17-decahydrocyclopenta[a]phenanthren-16-one
CID 57254146
4-[[(9S,10R,13R,14R,17S)-1-(3,4-dihydroxy-3-methylbutyl)sulfanyl-17-ethyl-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]sulfanyl]-2-methylbutane-1,2-diol
CID 57275439
(9S,10R,13S,14R,17R)-1,3-bis[[4-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-3-methylbutyl]sulfanyl]-17-ethyl-10,13-dimethyl-1,2,3,4,9,11,12,14,15,17-decahydrocyclopenta[a]phenanthren-16-one
CID 57291298
1-[tert-butyl(dimethyl)silyl]oxy-4-[[(9S,10R,13R,14R,17S)-1-[4-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-3-methylbutyl]sulfanyl-17-ethyl-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]sulfanyl]-2-methylbutan-2-ol
CID 57292324
1-[tert-butyl(dimethyl)silyl]oxy-5-[[(9S,10R,13R,14R,17S)-1-[5-[tert-butyl(dimethyl)silyl]oxy-3-ethyl-3-hydroxypentyl]sulfanyl-17-ethyl-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]sulfanyl]-3-ethylpentan-3-ol
CID 57315356

Frequently Asked Questions

What is the IUPAC name of 1-[tert-butyl(dimethyl)silyl]oxy-5-[[(9S,10R,13R,14R,17S)-1-[5-[tert-butyl(dimethyl)silyl]oxy-4-hydroxy-4-methylpentyl]sulfanyl-17-ethyl-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]sulfanyl]-2-methylpentan-2-ol?
The IUPAC name of 1-[tert-butyl(dimethyl)silyl]oxy-5-[[(9S,10R,13R,14R,17S)-1-[5-[tert-butyl(dimethyl)silyl]oxy-4-hydroxy-4-methylpentyl]sulfanyl-17-ethyl-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]sulfanyl]-2-methylpentan-2-ol (CID 57041818) is 1-[tert-butyl(dimethyl)silyl]oxy-5-[[(9S,10R,13R,14R,17S)-1-[5-[tert-butyl(dimethyl)silyl]oxy-4-hydroxy-4-methylpentyl]sulfanyl-17-ethyl-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]sulfanyl]-2-methylpentan-2-ol.
What is the SMILES notation for 1-[tert-butyl(dimethyl)silyl]oxy-5-[[(9S,10R,13R,14R,17S)-1-[5-[tert-butyl(dimethyl)silyl]oxy-4-hydroxy-4-methylpentyl]sulfanyl-17-ethyl-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]sulfanyl]-2-methylpentan-2-ol?
The canonical SMILES for 1-[tert-butyl(dimethyl)silyl]oxy-5-[[(9S,10R,13R,14R,17S)-1-[5-[tert-butyl(dimethyl)silyl]oxy-4-hydroxy-4-methylpentyl]sulfanyl-17-ethyl-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]sulfanyl]-2-methylpentan-2-ol is CC[C@H]1CC[C@H]2C3=CC=C4CC(SCCCC(C)(O)CO[Si](C)(C)C(C)(C)C)CC(SCCCC(C)(O)CO[Si](C)(C)C(C)(C)C)[C@]4(C)[C@H]3CC[C@]12C.
What is the InChIKey of 1-[tert-butyl(dimethyl)silyl]oxy-5-[[(9S,10R,13R,14R,17S)-1-[5-[tert-butyl(dimethyl)silyl]oxy-4-hydroxy-4-methylpentyl]sulfanyl-17-ethyl-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]sulfanyl]-2-methylpentan-2-ol?
The InChIKey is RZZSTIAFZOBUPJ-XSVDKPJASA-N. The full InChI is InChI=1S/C45H84O4S2Si2/c1-16-33-20-22-37-36-21-19-34-29-35(50-27-17-24-42(8,46)31-48-52(12,13)40(2,3)4)30-39(45(34,11)38(36)23-26-44(33,37)10)51-28-18-25-43(9,47)32-49-53(14,15)41(5,6)7/h19,21,33,35,37-39,46-47H,16-18,20,22-32H2,1-15H3/t33-,35?,37-,38-,39?,42?,43?,44+,45-/m0/s1.
What are the key properties of 1-[tert-butyl(dimethyl)silyl]oxy-5-[[(9S,10R,13R,14R,17S)-1-[5-[tert-butyl(dimethyl)silyl]oxy-4-hydroxy-4-methylpentyl]sulfanyl-17-ethyl-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]sulfanyl]-2-methylpentan-2-ol?
1-[tert-butyl(dimethyl)silyl]oxy-5-[[(9S,10R,13R,14R,17S)-1-[5-[tert-butyl(dimethyl)silyl]oxy-4-hydroxy-4-methylpentyl]sulfanyl-17-ethyl-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]sulfanyl]-2-methylpentan-2-ol has a molecular weight of 809.47 g/mol, XLogP of 12.81, 17 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[tert-butyl(dimethyl)silyl]oxy-5-[[(9S,10R,13R,14R,17S)-1-[5-[tert-butyl(dimethyl)silyl]oxy-4-hydroxy-4-methylpentyl]sulfanyl-17-ethyl-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]sulfanyl]-2-methylpentan-2-ol is sourced from PubChem (CID 57041818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).