[(2R,5S,7R,8S,9S,10R,12R,13R,14S,17S)-7,12-bis[[tert-butyl(dimethyl)silyl]oxy]-17-(methoxymethoxy)-2,9,13,14-tetramethyl-1,2,5,6,7,8,10,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-4-yl]oxy-trimethylsilane

C38H74O5Si3 — CID 25233347

IUPAC[(2R,5S,7R,8S,9S,10R,12R,13R,14S,17S)-7,12-bis[[tert-butyl(dimethyl)silyl]oxy]-17-(methoxymethoxy)-2,9,13,14-tetramethyl-1,2,5,6,7,8,10,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-4-yl]oxy-trimethylsilane
SMILESCOCO[C@H]1CC[C@@]2(C)[C@H]3[C@H](O[Si](C)(C)C(C)(C)C)C[C@@H]4C(O[Si](C)(C)C)=C[C@H](C)C[C@H]4[C@]3(C)C[C@@H](O[Si](C)(C)C(C)(C)C)[C@@]12C
InChIInChI=1S/C38H74O5Si3/c1-26-21-28-27(29(22-26)41-44(12,13)14)23-30(42-45(15,16)34(2,3)4)33-36(28,8)24-32(43-46(17,18)35(5,6)7)38(10)31(40-25-39-11)19-20-37(33,38)9/h22,26-28,30-33H,19-21,23-25H2,1-18H3/t26-,27+,28-,30-,31+,32-,33+,36+,37+,38-/m1/s1
InChIKeyRDMMTFAWWMXTOV-GVQGPXFPSA-N
MW695.26 g/mol
LogP11.00
Rot. Bonds9

About [(2R,5S,7R,8S,9S,10R,12R,13R,14S,17S)-7,12-bis[[tert-butyl(dimethyl)silyl]oxy]-17-(methoxymethoxy)-2,9,13,14-tetramethyl-1,2,5,6,7,8,10,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-4-yl]oxy-trimethylsilane

[(2R,5S,7R,8S,9S,10R,12R,13R,14S,17S)-7,12-bis[[tert-butyl(dimethyl)silyl]oxy]-17-(methoxymethoxy)-2,9,13,14-tetramethyl-1,2,5,6,7,8,10,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-4-yl]oxy-trimethylsilane (PubChem CID 25233347) has the molecular formula C38H74O5Si3 and a molecular weight of 695.26 g/mol. Its IUPAC name is [(2R,5S,7R,8S,9S,10R,12R,13R,14S,17S)-7,12-bis[[tert-butyl(dimethyl)silyl]oxy]-17-(methoxymethoxy)-2,9,13,14-tetramethyl-1,2,5,6,7,8,10,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-4-yl]oxy-trimethylsilane.

Molecular Properties

Compound Name[(2R,5S,7R,8S,9S,10R,12R,13R,14S,17S)-7,12-bis[[tert-butyl(dimethyl)silyl]oxy]-17-(methoxymethoxy)-2,9,13,14-tetramethyl-1,2,5,6,7,8,10,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-4-yl]oxy-trimethylsilane
PubChem CID25233347
Molecular FormulaC38H74O5Si3
Molecular Weight695.26 g/mol
Exact Mass694.48
IUPAC Name[(2R,5S,7R,8S,9S,10R,12R,13R,14S,17S)-7,12-bis[[tert-butyl(dimethyl)silyl]oxy]-17-(methoxymethoxy)-2,9,13,14-tetramethyl-1,2,5,6,7,8,10,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-4-yl]oxy-trimethylsilane
SMILESCOCO[C@H]1CC[C@@]2(C)[C@H]3[C@H](O[Si](C)(C)C(C)(C)C)C[C@@H]4C(O[Si](C)(C)C)=C[C@H](C)C[C@H]4[C@]3(C)C[C@@H](O[Si](C)(C)C(C)(C)C)[C@@]12C
InChIInChI=1S/C38H74O5Si3/c1-26-21-28-27(29(22-26)41-44(12,13)14)23-30(42-45(15,16)34(2,3)4)33-36(28,8)24-32(43-46(17,18)35(5,6)7)38(10)31(40-25-39-11)19-20-37(33,38)9/h22,26-28,30-33H,19-21,23-25H2,1-18H3/t26-,27+,28-,30-,31+,32-,33+,36+,37+,38-/m1/s1
InChIKeyRDMMTFAWWMXTOV-GVQGPXFPSA-N
XLogP11.00
TPSA46.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500695.26
LogP ≤ 511.00
H-Bond Donors ≤ 50
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'}

Analyze [(2R,5S,7R,8S,9S,10R,12R,13R,14S,17S)-7,12-bis[[tert-butyl(dimethyl)silyl]oxy]-17-(methoxymethoxy)-2,9,13,14-tetramethyl-1,2,5,6,7,8,10,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-4-yl]oxy-trimethylsilane with MolForge

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Related Compounds

tert-butyl-[[(1S,2R,5R)-7-(methoxymethoxy)-6,6-dimethyl-2-tricyclo[3.3.3.01,5]undecanyl]oxy]-dimethylsilane
CID 162786768
methyl (3S,3aS,5R,10aR,10bR)-5,9-bis[[tert-butyl(dimethyl)silyl]oxy]-3-(methoxymethoxy)-3a-methyl-2,3,4,5,7,10,10a,10b-octahydro-1H-cyclohepta[e]indene-8-carboxylate
CID 102041496
tert-butyl-[[(1S,2R,4S,13S,16S)-6-[tert-butyl(dimethyl)silyl]oxy-2-(methoxymethoxy)-5,9-dimethyl-14-methylidene-16-tetracyclo[11.2.1.01,10.04,9]hexadec-5-enyl]oxy]-dimethylsilane
CID 155929220
[(1R,4R,5R)-5-(methoxymethoxy)-2-bicyclo[2.2.1]hept-2-enyl]oxy-trimethylsilane
CID 11253537
(1S,5S,7aS)-1-[tert-butyl(dimethyl)silyl]oxy-4-(methoxymethoxymethyl)-7a-methyl-1,2,3,5,6,7-hexahydroinden-5-ol
CID 102482533
[(1S,2R,4S,5R,6R,7S,9R)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl]oxy-tert-butyl-dimethylsilane
CID 101106170
(3S,4S,5S,8R,9R)-4,14-bis[[tert-butyl(dimethyl)silyl]oxy]-5-(methoxymethoxy)-8,15,15-trimethyltricyclo[9.3.1.03,8]pentadec-13-ene-4,9-diol
CID 117070598
(1S,3S,4S,5S,8R,9S,11R)-4,14-bis[[tert-butyl(dimethyl)silyl]oxy]-5-(methoxymethoxy)-8,15,15-trimethyltricyclo[9.3.1.03,8]pentadec-13-ene-4,9-diol
CID 14945839
(1S,3S,6R,7R,11S)-3-[tert-butyl(dimethyl)silyl]oxy-11-hydroxy-2,2,6-trimethyltricyclo[5.2.2.01,6]undecan-9-one
CID 21457240
(3aR,4R,5S,7S,7aS)-5-[tert-butyl(dimethyl)silyl]oxy-7-(methoxymethoxy)-2,2-dimethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-4-ol
CID 10882987
(3aR,4S,5S,7S,7aS)-5-[tert-butyl(dimethyl)silyl]oxy-7-(methoxymethoxy)-2,2-dimethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-4-ol
CID 11089770
(3aR,5S,5aS,7S,8aS,8bS)-7-[tert-butyl(dimethyl)silyl]oxy-2-[tert-butyl(diphenyl)silyl]oxy-5-(methoxymethoxy)-2,3a,4,5,5a,6,7,8,8a,8b-decahydro-1H-as-indacen-3-one
CID 117070550

Frequently Asked Questions

What is the IUPAC name of [(2R,5S,7R,8S,9S,10R,12R,13R,14S,17S)-7,12-bis[[tert-butyl(dimethyl)silyl]oxy]-17-(methoxymethoxy)-2,9,13,14-tetramethyl-1,2,5,6,7,8,10,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-4-yl]oxy-trimethylsilane?
The IUPAC name of [(2R,5S,7R,8S,9S,10R,12R,13R,14S,17S)-7,12-bis[[tert-butyl(dimethyl)silyl]oxy]-17-(methoxymethoxy)-2,9,13,14-tetramethyl-1,2,5,6,7,8,10,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-4-yl]oxy-trimethylsilane (CID 25233347) is [(2R,5S,7R,8S,9S,10R,12R,13R,14S,17S)-7,12-bis[[tert-butyl(dimethyl)silyl]oxy]-17-(methoxymethoxy)-2,9,13,14-tetramethyl-1,2,5,6,7,8,10,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-4-yl]oxy-trimethylsilane.
What is the SMILES notation for [(2R,5S,7R,8S,9S,10R,12R,13R,14S,17S)-7,12-bis[[tert-butyl(dimethyl)silyl]oxy]-17-(methoxymethoxy)-2,9,13,14-tetramethyl-1,2,5,6,7,8,10,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-4-yl]oxy-trimethylsilane?
The canonical SMILES for [(2R,5S,7R,8S,9S,10R,12R,13R,14S,17S)-7,12-bis[[tert-butyl(dimethyl)silyl]oxy]-17-(methoxymethoxy)-2,9,13,14-tetramethyl-1,2,5,6,7,8,10,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-4-yl]oxy-trimethylsilane is COCO[C@H]1CC[C@@]2(C)[C@H]3[C@H](O[Si](C)(C)C(C)(C)C)C[C@@H]4C(O[Si](C)(C)C)=C[C@H](C)C[C@H]4[C@]3(C)C[C@@H](O[Si](C)(C)C(C)(C)C)[C@@]12C.
What is the InChIKey of [(2R,5S,7R,8S,9S,10R,12R,13R,14S,17S)-7,12-bis[[tert-butyl(dimethyl)silyl]oxy]-17-(methoxymethoxy)-2,9,13,14-tetramethyl-1,2,5,6,7,8,10,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-4-yl]oxy-trimethylsilane?
The InChIKey is RDMMTFAWWMXTOV-GVQGPXFPSA-N. The full InChI is InChI=1S/C38H74O5Si3/c1-26-21-28-27(29(22-26)41-44(12,13)14)23-30(42-45(15,16)34(2,3)4)33-36(28,8)24-32(43-46(17,18)35(5,6)7)38(10)31(40-25-39-11)19-20-37(33,38)9/h22,26-28,30-33H,19-21,23-25H2,1-18H3/t26-,27+,28-,30-,31+,32-,33+,36+,37+,38-/m1/s1.
What are the key properties of [(2R,5S,7R,8S,9S,10R,12R,13R,14S,17S)-7,12-bis[[tert-butyl(dimethyl)silyl]oxy]-17-(methoxymethoxy)-2,9,13,14-tetramethyl-1,2,5,6,7,8,10,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-4-yl]oxy-trimethylsilane?
[(2R,5S,7R,8S,9S,10R,12R,13R,14S,17S)-7,12-bis[[tert-butyl(dimethyl)silyl]oxy]-17-(methoxymethoxy)-2,9,13,14-tetramethyl-1,2,5,6,7,8,10,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-4-yl]oxy-trimethylsilane has a molecular weight of 695.26 g/mol, XLogP of 11.00, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,5S,7R,8S,9S,10R,12R,13R,14S,17S)-7,12-bis[[tert-butyl(dimethyl)silyl]oxy]-17-(methoxymethoxy)-2,9,13,14-tetramethyl-1,2,5,6,7,8,10,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-4-yl]oxy-trimethylsilane is sourced from PubChem (CID 25233347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).