2-[[(1S,3R,9S,10R,13R,17S)-1,3-bis[[tert-butyl(dimethyl)silyl]oxy]-17-ethyl-10,13-dimethyl-1,2,4,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl]oxy]acetic acid

C35H62O5Si2 — CID 91572958

IUPAC2-[[(1S,3R,9S,10R,13R,17S)-1,3-bis[[tert-butyl(dimethyl)silyl]oxy]-17-ethyl-10,13-dimethyl-1,2,4,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl]oxy]acetic acid
SMILESCC[C@H]1CCC2C3=CC=C4C[C@@](OCC(=O)O)(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@@]21C
InChIInChI=1S/C35H62O5Si2/c1-14-24-16-18-27-26-17-15-25-21-35(38-23-30(36)37,40-42(12,13)32(5,6)7)22-29(39-41(10,11)31(2,3)4)34(25,9)28(26)19-20-33(24,27)8/h15,17,24,27-29H,14,16,18-23H2,1-13H3,(H,36,37)/t24-,27?,28-,29-,33+,34-,35+/m0/s1
InChIKeyAIDCRRCVAQVJMJ-IXOPVDADSA-N
MW619.05 g/mol
LogP9.72
Rot. Bonds8

About 2-[[(1S,3R,9S,10R,13R,17S)-1,3-bis[[tert-butyl(dimethyl)silyl]oxy]-17-ethyl-10,13-dimethyl-1,2,4,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl]oxy]acetic acid

2-[[(1S,3R,9S,10R,13R,17S)-1,3-bis[[tert-butyl(dimethyl)silyl]oxy]-17-ethyl-10,13-dimethyl-1,2,4,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl]oxy]acetic acid (PubChem CID 91572958) has the molecular formula C35H62O5Si2 and a molecular weight of 619.05 g/mol. Its IUPAC name is 2-[[(1S,3R,9S,10R,13R,17S)-1,3-bis[[tert-butyl(dimethyl)silyl]oxy]-17-ethyl-10,13-dimethyl-1,2,4,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl]oxy]acetic acid.

Molecular Properties

Compound Name2-[[(1S,3R,9S,10R,13R,17S)-1,3-bis[[tert-butyl(dimethyl)silyl]oxy]-17-ethyl-10,13-dimethyl-1,2,4,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl]oxy]acetic acid
PubChem CID91572958
Molecular FormulaC35H62O5Si2
Molecular Weight619.05 g/mol
Exact Mass618.41
IUPAC Name2-[[(1S,3R,9S,10R,13R,17S)-1,3-bis[[tert-butyl(dimethyl)silyl]oxy]-17-ethyl-10,13-dimethyl-1,2,4,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl]oxy]acetic acid
SMILESCC[C@H]1CCC2C3=CC=C4C[C@@](OCC(=O)O)(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@@]21C
InChIInChI=1S/C35H62O5Si2/c1-14-24-16-18-27-26-17-15-25-21-35(38-23-30(36)37,40-42(12,13)32(5,6)7)22-29(39-41(10,11)31(2,3)4)34(25,9)28(26)19-20-33(24,27)8/h15,17,24,27-29H,14,16,18-23H2,1-13H3,(H,36,37)/t24-,27?,28-,29-,33+,34-,35+/m0/s1
InChIKeyAIDCRRCVAQVJMJ-IXOPVDADSA-N
XLogP9.72
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500619.05
LogP ≤ 59.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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

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Related Compounds

(3R,9S,10R,13R,14R,17S)-1,3-bis[[tert-butyl(dimethyl)silyl]oxy]-17-ethyl-10,13-dimethyl-1,2,4,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-ol
CID 90806507
(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-ol
CID 91496769
[6-[[(1S,3R,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]oxy]-3-ethylhex-4-en-3-yl]oxy-triethylsilane
CID 54244789
[6-[[(1S,3R,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]oxy]-3-ethylhex-4-yn-3-yl]oxy-triethylsilane
CID 54484443
2-[(9S,10R,13R,14R,17R)-1,3-bis[[tert-butyl(dimethyl)silyl]oxy]-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]propanoic acid
CID 57256264
[(1S,3R,9S,10R,13R,14R,17S)-17-ethyl-3-hydroxy-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-1-yl] methyl carbonate
CID 139686967
[(9S,10R,13R,14R,17R)-1-[tert-butyl(dimethyl)silyl]oxy-10,13-dimethyl-17-(1-oxopropan-2-yl)-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] N,N-dimethylcarbamate
CID 57181924
(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
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
3-[(1S)-1-[(1S,3R,9S,10R,13S,14R,17S)-1,3-bis[[tert-butyl(dimethyl)silyl]oxy]-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]ethoxy]-N,N-dimethylpropanamide
CID 10532379
3-[1-[(9S,10R,13S,14R,17S)-1,3-bis[[tert-butyl(dimethyl)silyl]oxy]-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]ethoxy]-N,N-dimethylpropanamide
CID 67301203
[(9S,10R,13R,14R,17S)-17-ethyl-2-hydroxy-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 57144203

Frequently Asked Questions

What is the IUPAC name of 2-[[(1S,3R,9S,10R,13R,17S)-1,3-bis[[tert-butyl(dimethyl)silyl]oxy]-17-ethyl-10,13-dimethyl-1,2,4,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl]oxy]acetic acid?
The IUPAC name of 2-[[(1S,3R,9S,10R,13R,17S)-1,3-bis[[tert-butyl(dimethyl)silyl]oxy]-17-ethyl-10,13-dimethyl-1,2,4,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl]oxy]acetic acid (CID 91572958) is 2-[[(1S,3R,9S,10R,13R,17S)-1,3-bis[[tert-butyl(dimethyl)silyl]oxy]-17-ethyl-10,13-dimethyl-1,2,4,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl]oxy]acetic acid.
What is the SMILES notation for 2-[[(1S,3R,9S,10R,13R,17S)-1,3-bis[[tert-butyl(dimethyl)silyl]oxy]-17-ethyl-10,13-dimethyl-1,2,4,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl]oxy]acetic acid?
The canonical SMILES for 2-[[(1S,3R,9S,10R,13R,17S)-1,3-bis[[tert-butyl(dimethyl)silyl]oxy]-17-ethyl-10,13-dimethyl-1,2,4,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl]oxy]acetic acid is CC[C@H]1CCC2C3=CC=C4C[C@@](OCC(=O)O)(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@@]21C.
What is the InChIKey of 2-[[(1S,3R,9S,10R,13R,17S)-1,3-bis[[tert-butyl(dimethyl)silyl]oxy]-17-ethyl-10,13-dimethyl-1,2,4,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl]oxy]acetic acid?
The InChIKey is AIDCRRCVAQVJMJ-IXOPVDADSA-N. The full InChI is InChI=1S/C35H62O5Si2/c1-14-24-16-18-27-26-17-15-25-21-35(38-23-30(36)37,40-42(12,13)32(5,6)7)22-29(39-41(10,11)31(2,3)4)34(25,9)28(26)19-20-33(24,27)8/h15,17,24,27-29H,14,16,18-23H2,1-13H3,(H,36,37)/t24-,27?,28-,29-,33+,34-,35+/m0/s1.
What are the key properties of 2-[[(1S,3R,9S,10R,13R,17S)-1,3-bis[[tert-butyl(dimethyl)silyl]oxy]-17-ethyl-10,13-dimethyl-1,2,4,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl]oxy]acetic acid?
2-[[(1S,3R,9S,10R,13R,17S)-1,3-bis[[tert-butyl(dimethyl)silyl]oxy]-17-ethyl-10,13-dimethyl-1,2,4,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl]oxy]acetic acid has a molecular weight of 619.05 g/mol, XLogP of 9.72, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(1S,3R,9S,10R,13R,17S)-1,3-bis[[tert-butyl(dimethyl)silyl]oxy]-17-ethyl-10,13-dimethyl-1,2,4,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl]oxy]acetic acid is sourced from PubChem (CID 91572958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).