(3S)-3-[(2R,4aS,4bS,7S,8aR,10aR)-7-[tert-butyl(dimethyl)silyl]oxy-2,4b-dimethyl-1-oxo-4,4a,5,6,7,8,8a,9,10,10a-decahydro-3H-phenanthren-2-yl]hexanal

C28H50O3Si — CID 10939523

IUPAC(3S)-3-[(2R,4aS,4bS,7S,8aR,10aR)-7-[tert-butyl(dimethyl)silyl]oxy-2,4b-dimethyl-1-oxo-4,4a,5,6,7,8,8a,9,10,10a-decahydro-3H-phenanthren-2-yl]hexanal
SMILESCCC[C@@H](CC=O)[C@@]1(C)CC[C@H]2[C@@H](CC[C@@H]3C[C@@H](O[Si](C)(C)C(C)(C)C)CC[C@@]32C)C1=O
InChIInChI=1S/C28H50O3Si/c1-9-10-20(15-18-29)28(6)17-14-24-23(25(28)30)12-11-21-19-22(13-16-27(21,24)5)31-32(7,8)26(2,3)4/h18,20-24H,9-17,19H2,1-8H3/t20-,21+,22-,23+,24-,27-,28+/m0/s1
InChIKeyXMRMDJSBQVQPCI-RJEOTYLSSA-N
MW462.79 g/mol
LogP7.58
Rot. Bonds7

About (3S)-3-[(2R,4aS,4bS,7S,8aR,10aR)-7-[tert-butyl(dimethyl)silyl]oxy-2,4b-dimethyl-1-oxo-4,4a,5,6,7,8,8a,9,10,10a-decahydro-3H-phenanthren-2-yl]hexanal

(3S)-3-[(2R,4aS,4bS,7S,8aR,10aR)-7-[tert-butyl(dimethyl)silyl]oxy-2,4b-dimethyl-1-oxo-4,4a,5,6,7,8,8a,9,10,10a-decahydro-3H-phenanthren-2-yl]hexanal (PubChem CID 10939523) has the molecular formula C28H50O3Si and a molecular weight of 462.79 g/mol. Its IUPAC name is (3S)-3-[(2R,4aS,4bS,7S,8aR,10aR)-7-[tert-butyl(dimethyl)silyl]oxy-2,4b-dimethyl-1-oxo-4,4a,5,6,7,8,8a,9,10,10a-decahydro-3H-phenanthren-2-yl]hexanal.

Molecular Properties

Compound Name(3S)-3-[(2R,4aS,4bS,7S,8aR,10aR)-7-[tert-butyl(dimethyl)silyl]oxy-2,4b-dimethyl-1-oxo-4,4a,5,6,7,8,8a,9,10,10a-decahydro-3H-phenanthren-2-yl]hexanal
PubChem CID10939523
Molecular FormulaC28H50O3Si
Molecular Weight462.79 g/mol
Exact Mass462.35
IUPAC Name(3S)-3-[(2R,4aS,4bS,7S,8aR,10aR)-7-[tert-butyl(dimethyl)silyl]oxy-2,4b-dimethyl-1-oxo-4,4a,5,6,7,8,8a,9,10,10a-decahydro-3H-phenanthren-2-yl]hexanal
SMILESCCC[C@@H](CC=O)[C@@]1(C)CC[C@H]2[C@@H](CC[C@@H]3C[C@@H](O[Si](C)(C)C(C)(C)C)CC[C@@]32C)C1=O
InChIInChI=1S/C28H50O3Si/c1-9-10-20(15-18-29)28(6)17-14-24-23(25(28)30)12-11-21-19-22(13-16-27(21,24)5)31-32(7,8)26(2,3)4/h18,20-24H,9-17,19H2,1-8H3/t20-,21+,22-,23+,24-,27-,28+/m0/s1
InChIKeyXMRMDJSBQVQPCI-RJEOTYLSSA-N
XLogP7.58
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.79
LogP ≤ 57.58
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'}

Analyze (3S)-3-[(2R,4aS,4bS,7S,8aR,10aR)-7-[tert-butyl(dimethyl)silyl]oxy-2,4b-dimethyl-1-oxo-4,4a,5,6,7,8,8a,9,10,10a-decahydro-3H-phenanthren-2-yl]hexanal with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-[(2R,4aS,4bS,7S,8aR,10aR)-7-[tert-butyl(dimethyl)silyl]oxy-2,4b-dimethyl-1-oxo-4,4a,5,6,7,8,8a,9,10,10a-decahydro-3H-phenanthren-2-yl]hexanal?
The IUPAC name of (3S)-3-[(2R,4aS,4bS,7S,8aR,10aR)-7-[tert-butyl(dimethyl)silyl]oxy-2,4b-dimethyl-1-oxo-4,4a,5,6,7,8,8a,9,10,10a-decahydro-3H-phenanthren-2-yl]hexanal (CID 10939523) is (3S)-3-[(2R,4aS,4bS,7S,8aR,10aR)-7-[tert-butyl(dimethyl)silyl]oxy-2,4b-dimethyl-1-oxo-4,4a,5,6,7,8,8a,9,10,10a-decahydro-3H-phenanthren-2-yl]hexanal.
What is the SMILES notation for (3S)-3-[(2R,4aS,4bS,7S,8aR,10aR)-7-[tert-butyl(dimethyl)silyl]oxy-2,4b-dimethyl-1-oxo-4,4a,5,6,7,8,8a,9,10,10a-decahydro-3H-phenanthren-2-yl]hexanal?
The canonical SMILES for (3S)-3-[(2R,4aS,4bS,7S,8aR,10aR)-7-[tert-butyl(dimethyl)silyl]oxy-2,4b-dimethyl-1-oxo-4,4a,5,6,7,8,8a,9,10,10a-decahydro-3H-phenanthren-2-yl]hexanal is CCC[C@@H](CC=O)[C@@]1(C)CC[C@H]2[C@@H](CC[C@@H]3C[C@@H](O[Si](C)(C)C(C)(C)C)CC[C@@]32C)C1=O.
What is the InChIKey of (3S)-3-[(2R,4aS,4bS,7S,8aR,10aR)-7-[tert-butyl(dimethyl)silyl]oxy-2,4b-dimethyl-1-oxo-4,4a,5,6,7,8,8a,9,10,10a-decahydro-3H-phenanthren-2-yl]hexanal?
The InChIKey is XMRMDJSBQVQPCI-RJEOTYLSSA-N. The full InChI is InChI=1S/C28H50O3Si/c1-9-10-20(15-18-29)28(6)17-14-24-23(25(28)30)12-11-21-19-22(13-16-27(21,24)5)31-32(7,8)26(2,3)4/h18,20-24H,9-17,19H2,1-8H3/t20-,21+,22-,23+,24-,27-,28+/m0/s1.
What are the key properties of (3S)-3-[(2R,4aS,4bS,7S,8aR,10aR)-7-[tert-butyl(dimethyl)silyl]oxy-2,4b-dimethyl-1-oxo-4,4a,5,6,7,8,8a,9,10,10a-decahydro-3H-phenanthren-2-yl]hexanal?
(3S)-3-[(2R,4aS,4bS,7S,8aR,10aR)-7-[tert-butyl(dimethyl)silyl]oxy-2,4b-dimethyl-1-oxo-4,4a,5,6,7,8,8a,9,10,10a-decahydro-3H-phenanthren-2-yl]hexanal has a molecular weight of 462.79 g/mol, XLogP of 7.58, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[(2R,4aS,4bS,7S,8aR,10aR)-7-[tert-butyl(dimethyl)silyl]oxy-2,4b-dimethyl-1-oxo-4,4a,5,6,7,8,8a,9,10,10a-decahydro-3H-phenanthren-2-yl]hexanal is sourced from PubChem (CID 10939523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).