(4S)-4-[(1S,3R,9S,10R,13S,14S)-1,3-bis[[tert-butyl(dimethyl)silyl]oxy]-10,13-dimethyl-2,3,4,9,11,12,14,15-octahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanal

C36H62O3Si2 — CID 12020948

IUPAC(4S)-4-[(1S,3R,9S,10R,13S,14S)-1,3-bis[[tert-butyl(dimethyl)silyl]oxy]-10,13-dimethyl-2,3,4,9,11,12,14,15-octahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanal
SMILESC[C@@H](CCC=O)C1=CC[C@H]2C3=CC=C4C[C@@H](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@]12C
InChIInChI=1S/C36H62O3Si2/c1-25(15-14-22-37)29-18-19-30-28-17-16-26-23-27(38-40(10,11)33(2,3)4)24-32(39-41(12,13)34(5,6)7)36(26,9)31(28)20-21-35(29,30)8/h16-18,22,25,27,30-32H,14-15,19-21,23-24H2,1-13H3/t25-,27+,30-,31-,32-,35+,36-/m0/s1
InChIKeyKYGVASXDLSGIEO-LWDSCMKZSA-N
MW599.06 g/mol
LogP10.41
Rot. Bonds8

About (4S)-4-[(1S,3R,9S,10R,13S,14S)-1,3-bis[[tert-butyl(dimethyl)silyl]oxy]-10,13-dimethyl-2,3,4,9,11,12,14,15-octahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanal

(4S)-4-[(1S,3R,9S,10R,13S,14S)-1,3-bis[[tert-butyl(dimethyl)silyl]oxy]-10,13-dimethyl-2,3,4,9,11,12,14,15-octahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanal (PubChem CID 12020948) has the molecular formula C36H62O3Si2 and a molecular weight of 599.06 g/mol. Its IUPAC name is (4S)-4-[(1S,3R,9S,10R,13S,14S)-1,3-bis[[tert-butyl(dimethyl)silyl]oxy]-10,13-dimethyl-2,3,4,9,11,12,14,15-octahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanal.

Molecular Properties

Compound Name(4S)-4-[(1S,3R,9S,10R,13S,14S)-1,3-bis[[tert-butyl(dimethyl)silyl]oxy]-10,13-dimethyl-2,3,4,9,11,12,14,15-octahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanal
PubChem CID12020948
Molecular FormulaC36H62O3Si2
Molecular Weight599.06 g/mol
Exact Mass598.42
IUPAC Name(4S)-4-[(1S,3R,9S,10R,13S,14S)-1,3-bis[[tert-butyl(dimethyl)silyl]oxy]-10,13-dimethyl-2,3,4,9,11,12,14,15-octahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanal
SMILESC[C@@H](CCC=O)C1=CC[C@H]2C3=CC=C4C[C@@H](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@]12C
InChIInChI=1S/C36H62O3Si2/c1-25(15-14-22-37)29-18-19-30-28-17-16-26-23-27(38-40(10,11)33(2,3)4)24-32(39-41(12,13)34(5,6)7)36(26,9)31(28)20-21-35(29,30)8/h16-18,22,25,27,30-32H,14-15,19-21,23-24H2,1-13H3/t25-,27+,30-,31-,32-,35+,36-/m0/s1
InChIKeyKYGVASXDLSGIEO-LWDSCMKZSA-N
XLogP10.41
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500599.06
LogP ≤ 510.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (4S)-4-[(1S,3R,9S,10R,13S,14S)-1,3-bis[[tert-butyl(dimethyl)silyl]oxy]-10,13-dimethyl-2,3,4,9,11,12,14,15-octahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanal with MolForge

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Related Compounds

1alpha,3beta-Bis(t-butyldimethylsilyloxy)-17-oxoandrosta-5,7-diene
CID 14304771
(1alpha,3beta)-1,3-Bis(((1,1-dimethylethyl)dimethylsilyl)oxy)androst-5-en-17-one
CID 15177948
tert-butyl-[[(1S,3R,9S,10R,13S,14S,17E)-1-[tert-butyl(dimethyl)silyl]oxy-17-ethylidene-10,13-dimethyl-1,2,3,4,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-yl]oxy]-dimethylsilane
CID 70299839
2-[(1R,3aS,4E,7aR)-4-[(2E)-2-[(3S,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]propanal
CID 71776496
(1S,3R,5E,7E)-1,3-Bis-[(tert-butyldimethylsilyl)oxy]-9,10-secopregna-5,7,10-triene-20-carboxaldehyde
CID 10929884
(2S)-2-[(3S,10R,13S,17R)-3-[tert-butyl(dimethyl)silyl]oxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]propanal
CID 135049358
(1S,2S,4aR,5R,7R,8R,8aS)-5,7-bis[[tert-butyl(dimethyl)silyl]oxy]-3,4a,8-trimethyl-2-(3-methylbut-2-en-2-yl)-2,5,6,7,8,8a-hexahydro-1H-naphthalene-1-carbaldehyde
CID 139193156
(1R,2S,4aR,5R,7R,8R,8aR)-5,7-bis[[tert-butyl(dimethyl)silyl]oxy]-3,4a,8-trimethyl-2-(3-methylbut-2-en-2-yl)-2,5,6,7,8,8a-hexahydro-1H-naphthalene-1-carbaldehyde
CID 139193157
13-Methyl-3-trimethylsilyloxy-10-(trimethylsilyloxymethyl)-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one
CID 594061
Androst-5-en-17-one, 3,19-bis[(trimethylsilyl)oxy]-, (3beta)-
CID 22217193
(4S)-4-[(1R)-1-[(1R,3aS,4E,7aR)-4-[2-[(3R,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-4-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]ethyl]octanal
CID 46900952
(4S,5R)-5-[(1R,3aS,4E,7aR)-4-[2-[(3R,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-4-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-4-ethylhexanal
CID 46901118

Frequently Asked Questions

What is the IUPAC name of (4S)-4-[(1S,3R,9S,10R,13S,14S)-1,3-bis[[tert-butyl(dimethyl)silyl]oxy]-10,13-dimethyl-2,3,4,9,11,12,14,15-octahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanal?
The IUPAC name of (4S)-4-[(1S,3R,9S,10R,13S,14S)-1,3-bis[[tert-butyl(dimethyl)silyl]oxy]-10,13-dimethyl-2,3,4,9,11,12,14,15-octahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanal (CID 12020948) is (4S)-4-[(1S,3R,9S,10R,13S,14S)-1,3-bis[[tert-butyl(dimethyl)silyl]oxy]-10,13-dimethyl-2,3,4,9,11,12,14,15-octahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanal.
What is the SMILES notation for (4S)-4-[(1S,3R,9S,10R,13S,14S)-1,3-bis[[tert-butyl(dimethyl)silyl]oxy]-10,13-dimethyl-2,3,4,9,11,12,14,15-octahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanal?
The canonical SMILES for (4S)-4-[(1S,3R,9S,10R,13S,14S)-1,3-bis[[tert-butyl(dimethyl)silyl]oxy]-10,13-dimethyl-2,3,4,9,11,12,14,15-octahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanal is C[C@@H](CCC=O)C1=CC[C@H]2C3=CC=C4C[C@@H](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@]12C.
What is the InChIKey of (4S)-4-[(1S,3R,9S,10R,13S,14S)-1,3-bis[[tert-butyl(dimethyl)silyl]oxy]-10,13-dimethyl-2,3,4,9,11,12,14,15-octahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanal?
The InChIKey is KYGVASXDLSGIEO-LWDSCMKZSA-N. The full InChI is InChI=1S/C36H62O3Si2/c1-25(15-14-22-37)29-18-19-30-28-17-16-26-23-27(38-40(10,11)33(2,3)4)24-32(39-41(12,13)34(5,6)7)36(26,9)31(28)20-21-35(29,30)8/h16-18,22,25,27,30-32H,14-15,19-21,23-24H2,1-13H3/t25-,27+,30-,31-,32-,35+,36-/m0/s1.
What are the key properties of (4S)-4-[(1S,3R,9S,10R,13S,14S)-1,3-bis[[tert-butyl(dimethyl)silyl]oxy]-10,13-dimethyl-2,3,4,9,11,12,14,15-octahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanal?
(4S)-4-[(1S,3R,9S,10R,13S,14S)-1,3-bis[[tert-butyl(dimethyl)silyl]oxy]-10,13-dimethyl-2,3,4,9,11,12,14,15-octahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanal has a molecular weight of 599.06 g/mol, XLogP of 10.41, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-[(1S,3R,9S,10R,13S,14S)-1,3-bis[[tert-butyl(dimethyl)silyl]oxy]-10,13-dimethyl-2,3,4,9,11,12,14,15-octahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanal is sourced from PubChem (CID 12020948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).