2-[2-[(8S,9S,11R,13S,14S,17S)-3,17-bis[[tert-butyl(dimethyl)silyl]oxy]-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-11-yl]ethyl]isoindole-1,3-dione

C40H59NO4Si2 — CID 10747047

IUPAC2-[2-[(8S,9S,11R,13S,14S,17S)-3,17-bis[[tert-butyl(dimethyl)silyl]oxy]-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-11-yl]ethyl]isoindole-1,3-dione
SMILESCC(C)(C)[Si](C)(C)Oc1ccc2c(c1)CC[C@@H]1[C@@H]2[C@@H](CCN2C(=O)c3ccccc3C2=O)C[C@]2(C)[C@@H](O[Si](C)(C)C(C)(C)C)CC[C@@H]12
InChIInChI=1S/C40H59NO4Si2/c1-38(2,3)46(8,9)44-28-17-19-29-26(24-28)16-18-32-33-20-21-34(45-47(10,11)39(4,5)6)40(33,7)25-27(35(29)32)22-23-41-36(42)30-14-12-13-15-31(30)37(41)43/h12-15,17,19,24,27,32-35H,16,18,20-23,25H2,1-11H3/t27-,32-,33-,34-,35+,40-/m0/s1
InChIKeyDPKMOZIYNNTQKM-GDAQSJMBSA-N
MW674.09 g/mol
LogP10.23
Rot. Bonds7

About 2-[2-[(8S,9S,11R,13S,14S,17S)-3,17-bis[[tert-butyl(dimethyl)silyl]oxy]-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-11-yl]ethyl]isoindole-1,3-dione

2-[2-[(8S,9S,11R,13S,14S,17S)-3,17-bis[[tert-butyl(dimethyl)silyl]oxy]-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-11-yl]ethyl]isoindole-1,3-dione (PubChem CID 10747047) has the molecular formula C40H59NO4Si2 and a molecular weight of 674.09 g/mol. Its IUPAC name is 2-[2-[(8S,9S,11R,13S,14S,17S)-3,17-bis[[tert-butyl(dimethyl)silyl]oxy]-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-11-yl]ethyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[2-[(8S,9S,11R,13S,14S,17S)-3,17-bis[[tert-butyl(dimethyl)silyl]oxy]-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-11-yl]ethyl]isoindole-1,3-dione
PubChem CID10747047
Molecular FormulaC40H59NO4Si2
Molecular Weight674.09 g/mol
Exact Mass673.40
IUPAC Name2-[2-[(8S,9S,11R,13S,14S,17S)-3,17-bis[[tert-butyl(dimethyl)silyl]oxy]-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-11-yl]ethyl]isoindole-1,3-dione
SMILESCC(C)(C)[Si](C)(C)Oc1ccc2c(c1)CC[C@@H]1[C@@H]2[C@@H](CCN2C(=O)c3ccccc3C2=O)C[C@]2(C)[C@@H](O[Si](C)(C)C(C)(C)C)CC[C@@H]12
InChIInChI=1S/C40H59NO4Si2/c1-38(2,3)46(8,9)44-28-17-19-29-26(24-28)16-18-32-33-20-21-34(45-47(10,11)39(4,5)6)40(33,7)25-27(35(29)32)22-23-41-36(42)30-14-12-13-15-31(30)37(41)43/h12-15,17,19,24,27,32-35H,16,18,20-23,25H2,1-11H3/t27-,32-,33-,34-,35+,40-/m0/s1
InChIKeyDPKMOZIYNNTQKM-GDAQSJMBSA-N
XLogP10.23
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500674.09
LogP ≤ 510.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[2-[(8S,9S,11R,13S,14S,17S)-3,17-bis[[tert-butyl(dimethyl)silyl]oxy]-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-11-yl]ethyl]isoindole-1,3-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[(8S,9S,11R,13S,14S,17S)-3,17-bis[[tert-butyl(dimethyl)silyl]oxy]-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-11-yl]ethyl]isoindole-1,3-dione?
The IUPAC name of 2-[2-[(8S,9S,11R,13S,14S,17S)-3,17-bis[[tert-butyl(dimethyl)silyl]oxy]-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-11-yl]ethyl]isoindole-1,3-dione (CID 10747047) is 2-[2-[(8S,9S,11R,13S,14S,17S)-3,17-bis[[tert-butyl(dimethyl)silyl]oxy]-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-11-yl]ethyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[2-[(8S,9S,11R,13S,14S,17S)-3,17-bis[[tert-butyl(dimethyl)silyl]oxy]-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-11-yl]ethyl]isoindole-1,3-dione?
The canonical SMILES for 2-[2-[(8S,9S,11R,13S,14S,17S)-3,17-bis[[tert-butyl(dimethyl)silyl]oxy]-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-11-yl]ethyl]isoindole-1,3-dione is CC(C)(C)[Si](C)(C)Oc1ccc2c(c1)CC[C@@H]1[C@@H]2[C@@H](CCN2C(=O)c3ccccc3C2=O)C[C@]2(C)[C@@H](O[Si](C)(C)C(C)(C)C)CC[C@@H]12.
What is the InChIKey of 2-[2-[(8S,9S,11R,13S,14S,17S)-3,17-bis[[tert-butyl(dimethyl)silyl]oxy]-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-11-yl]ethyl]isoindole-1,3-dione?
The InChIKey is DPKMOZIYNNTQKM-GDAQSJMBSA-N. The full InChI is InChI=1S/C40H59NO4Si2/c1-38(2,3)46(8,9)44-28-17-19-29-26(24-28)16-18-32-33-20-21-34(45-47(10,11)39(4,5)6)40(33,7)25-27(35(29)32)22-23-41-36(42)30-14-12-13-15-31(30)37(41)43/h12-15,17,19,24,27,32-35H,16,18,20-23,25H2,1-11H3/t27-,32-,33-,34-,35+,40-/m0/s1.
What are the key properties of 2-[2-[(8S,9S,11R,13S,14S,17S)-3,17-bis[[tert-butyl(dimethyl)silyl]oxy]-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-11-yl]ethyl]isoindole-1,3-dione?
2-[2-[(8S,9S,11R,13S,14S,17S)-3,17-bis[[tert-butyl(dimethyl)silyl]oxy]-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-11-yl]ethyl]isoindole-1,3-dione has a molecular weight of 674.09 g/mol, XLogP of 10.23, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(8S,9S,11R,13S,14S,17S)-3,17-bis[[tert-butyl(dimethyl)silyl]oxy]-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-11-yl]ethyl]isoindole-1,3-dione is sourced from PubChem (CID 10747047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).