(5S)-11-[4-[2-(diethylamino)ethoxy]phenyl]-13-methyl-17-trimethylsilyloxyspiro[1,2,4,6,7,8,11,12,14,15-decahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-5-ol

C35H53NO5Si — CID 11238734

IUPAC(5S)-11-[4-[2-(diethylamino)ethoxy]phenyl]-13-methyl-17-trimethylsilyloxyspiro[1,2,4,6,7,8,11,12,14,15-decahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-5-ol
SMILESCCN(CC)CCOc1ccc(C2CC3(C)C(O[Si](C)(C)C)=CCC3C3CC[C@]4(O)CC5(CCC4=C23)OCCO5)cc1
InChIInChI=1S/C35H53NO5Si/c1-7-36(8-2)19-20-38-26-11-9-25(10-12-26)28-23-33(3)29(13-14-31(33)41-42(4,5)6)27-15-17-34(37)24-35(39-21-22-40-35)18-16-30(34)32(27)28/h9-12,14,27-29,37H,7-8,13,15-24H2,1-6H3/t27?,28?,29?,33?,34-/m0/s1
InChIKeyFIMLZTNKVIFZTP-NLGMMDPKSA-N
MW595.90 g/mol
LogP7.02
Rot. Bonds9

About (5S)-11-[4-[2-(diethylamino)ethoxy]phenyl]-13-methyl-17-trimethylsilyloxyspiro[1,2,4,6,7,8,11,12,14,15-decahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-5-ol

(5S)-11-[4-[2-(diethylamino)ethoxy]phenyl]-13-methyl-17-trimethylsilyloxyspiro[1,2,4,6,7,8,11,12,14,15-decahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-5-ol (PubChem CID 11238734) has the molecular formula C35H53NO5Si and a molecular weight of 595.90 g/mol. Its IUPAC name is (5S)-11-[4-[2-(diethylamino)ethoxy]phenyl]-13-methyl-17-trimethylsilyloxyspiro[1,2,4,6,7,8,11,12,14,15-decahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-5-ol.

Molecular Properties

Compound Name(5S)-11-[4-[2-(diethylamino)ethoxy]phenyl]-13-methyl-17-trimethylsilyloxyspiro[1,2,4,6,7,8,11,12,14,15-decahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-5-ol
PubChem CID11238734
Molecular FormulaC35H53NO5Si
Molecular Weight595.90 g/mol
Exact Mass595.37
IUPAC Name(5S)-11-[4-[2-(diethylamino)ethoxy]phenyl]-13-methyl-17-trimethylsilyloxyspiro[1,2,4,6,7,8,11,12,14,15-decahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-5-ol
SMILESCCN(CC)CCOc1ccc(C2CC3(C)C(O[Si](C)(C)C)=CCC3C3CC[C@]4(O)CC5(CCC4=C23)OCCO5)cc1
InChIInChI=1S/C35H53NO5Si/c1-7-36(8-2)19-20-38-26-11-9-25(10-12-26)28-23-33(3)29(13-14-31(33)41-42(4,5)6)27-15-17-34(37)24-35(39-21-22-40-35)18-16-30(34)32(27)28/h9-12,14,27-29,37H,7-8,13,15-24H2,1-6H3/t27?,28?,29?,33?,34-/m0/s1
InChIKeyFIMLZTNKVIFZTP-NLGMMDPKSA-N
XLogP7.02
TPSA60.39 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500595.90
LogP ≤ 57.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (5S)-11-[4-[2-(diethylamino)ethoxy]phenyl]-13-methyl-17-trimethylsilyloxyspiro[1,2,4,6,7,8,11,12,14,15-decahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-5-ol?
The IUPAC name of (5S)-11-[4-[2-(diethylamino)ethoxy]phenyl]-13-methyl-17-trimethylsilyloxyspiro[1,2,4,6,7,8,11,12,14,15-decahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-5-ol (CID 11238734) is (5S)-11-[4-[2-(diethylamino)ethoxy]phenyl]-13-methyl-17-trimethylsilyloxyspiro[1,2,4,6,7,8,11,12,14,15-decahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-5-ol.
What is the SMILES notation for (5S)-11-[4-[2-(diethylamino)ethoxy]phenyl]-13-methyl-17-trimethylsilyloxyspiro[1,2,4,6,7,8,11,12,14,15-decahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-5-ol?
The canonical SMILES for (5S)-11-[4-[2-(diethylamino)ethoxy]phenyl]-13-methyl-17-trimethylsilyloxyspiro[1,2,4,6,7,8,11,12,14,15-decahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-5-ol is CCN(CC)CCOc1ccc(C2CC3(C)C(O[Si](C)(C)C)=CCC3C3CC[C@]4(O)CC5(CCC4=C23)OCCO5)cc1.
What is the InChIKey of (5S)-11-[4-[2-(diethylamino)ethoxy]phenyl]-13-methyl-17-trimethylsilyloxyspiro[1,2,4,6,7,8,11,12,14,15-decahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-5-ol?
The InChIKey is FIMLZTNKVIFZTP-NLGMMDPKSA-N. The full InChI is InChI=1S/C35H53NO5Si/c1-7-36(8-2)19-20-38-26-11-9-25(10-12-26)28-23-33(3)29(13-14-31(33)41-42(4,5)6)27-15-17-34(37)24-35(39-21-22-40-35)18-16-30(34)32(27)28/h9-12,14,27-29,37H,7-8,13,15-24H2,1-6H3/t27?,28?,29?,33?,34-/m0/s1.
What are the key properties of (5S)-11-[4-[2-(diethylamino)ethoxy]phenyl]-13-methyl-17-trimethylsilyloxyspiro[1,2,4,6,7,8,11,12,14,15-decahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-5-ol?
(5S)-11-[4-[2-(diethylamino)ethoxy]phenyl]-13-methyl-17-trimethylsilyloxyspiro[1,2,4,6,7,8,11,12,14,15-decahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-5-ol has a molecular weight of 595.90 g/mol, XLogP of 7.02, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-11-[4-[2-(diethylamino)ethoxy]phenyl]-13-methyl-17-trimethylsilyloxyspiro[1,2,4,6,7,8,11,12,14,15-decahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-5-ol is sourced from PubChem (CID 11238734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).