(1R,2S,3S,4S,4aR,10bR)-5-(4-methylphenyl)sulfonyl-8,9-bis(trimethylsilyl)-2,3,4,4a,6,10b-hexahydro-1H-phenanthridine-1,2,3,4-tetrol

C26H39NO6SSi2 — CID 11570268

IUPAC(1R,2S,3S,4S,4aR,10bR)-5-(4-methylphenyl)sulfonyl-8,9-bis(trimethylsilyl)-2,3,4,4a,6,10b-hexahydro-1H-phenanthridine-1,2,3,4-tetrol
SMILESCc1ccc(S(=O)(=O)N2Cc3cc([Si](C)(C)C)c([Si](C)(C)C)cc3[C@H]3[C@@H](O)[C@H](O)[C@@H](O)[C@@H](O)[C@@H]32)cc1
InChIInChI=1S/C26H39NO6SSi2/c1-15-8-10-17(11-9-15)34(32,33)27-14-16-12-19(35(2,3)4)20(36(5,6)7)13-18(16)21-22(27)24(29)26(31)25(30)23(21)28/h8-13,21-26,28-31H,14H2,1-7H3/t21-,22-,23-,24+,25+,26+/m1/s1
InChIKeyNFYPNJPYPIYQGW-CXYTZJNRSA-N
MW549.84 g/mol
LogP1.20
Rot. Bonds4

About (1R,2S,3S,4S,4aR,10bR)-5-(4-methylphenyl)sulfonyl-8,9-bis(trimethylsilyl)-2,3,4,4a,6,10b-hexahydro-1H-phenanthridine-1,2,3,4-tetrol

(1R,2S,3S,4S,4aR,10bR)-5-(4-methylphenyl)sulfonyl-8,9-bis(trimethylsilyl)-2,3,4,4a,6,10b-hexahydro-1H-phenanthridine-1,2,3,4-tetrol (PubChem CID 11570268) has the molecular formula C26H39NO6SSi2 and a molecular weight of 549.84 g/mol. Its IUPAC name is (1R,2S,3S,4S,4aR,10bR)-5-(4-methylphenyl)sulfonyl-8,9-bis(trimethylsilyl)-2,3,4,4a,6,10b-hexahydro-1H-phenanthridine-1,2,3,4-tetrol.

Molecular Properties

Compound Name(1R,2S,3S,4S,4aR,10bR)-5-(4-methylphenyl)sulfonyl-8,9-bis(trimethylsilyl)-2,3,4,4a,6,10b-hexahydro-1H-phenanthridine-1,2,3,4-tetrol
PubChem CID11570268
Molecular FormulaC26H39NO6SSi2
Molecular Weight549.84 g/mol
Exact Mass549.20
IUPAC Name(1R,2S,3S,4S,4aR,10bR)-5-(4-methylphenyl)sulfonyl-8,9-bis(trimethylsilyl)-2,3,4,4a,6,10b-hexahydro-1H-phenanthridine-1,2,3,4-tetrol
SMILESCc1ccc(S(=O)(=O)N2Cc3cc([Si](C)(C)C)c([Si](C)(C)C)cc3[C@H]3[C@@H](O)[C@H](O)[C@@H](O)[C@@H](O)[C@@H]32)cc1
InChIInChI=1S/C26H39NO6SSi2/c1-15-8-10-17(11-9-15)34(32,33)27-14-16-12-19(35(2,3)4)20(36(5,6)7)13-18(16)21-22(27)24(29)26(31)25(30)23(21)28/h8-13,21-26,28-31H,14H2,1-7H3/t21-,22-,23-,24+,25+,26+/m1/s1
InChIKeyNFYPNJPYPIYQGW-CXYTZJNRSA-N
XLogP1.20
TPSA118.30 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.84
LogP ≤ 51.20
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (1R,2S,3S,4S,4aR,10bR)-5-(4-methylphenyl)sulfonyl-8,9-bis(trimethylsilyl)-2,3,4,4a,6,10b-hexahydro-1H-phenanthridine-1,2,3,4-tetrol with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of (1R,2S,3S,4S,4aR,10bR)-5-(4-methylphenyl)sulfonyl-8,9-bis(trimethylsilyl)-2,3,4,4a,6,10b-hexahydro-1H-phenanthridine-1,2,3,4-tetrol?
The IUPAC name of (1R,2S,3S,4S,4aR,10bR)-5-(4-methylphenyl)sulfonyl-8,9-bis(trimethylsilyl)-2,3,4,4a,6,10b-hexahydro-1H-phenanthridine-1,2,3,4-tetrol (CID 11570268) is (1R,2S,3S,4S,4aR,10bR)-5-(4-methylphenyl)sulfonyl-8,9-bis(trimethylsilyl)-2,3,4,4a,6,10b-hexahydro-1H-phenanthridine-1,2,3,4-tetrol.
What is the SMILES notation for (1R,2S,3S,4S,4aR,10bR)-5-(4-methylphenyl)sulfonyl-8,9-bis(trimethylsilyl)-2,3,4,4a,6,10b-hexahydro-1H-phenanthridine-1,2,3,4-tetrol?
The canonical SMILES for (1R,2S,3S,4S,4aR,10bR)-5-(4-methylphenyl)sulfonyl-8,9-bis(trimethylsilyl)-2,3,4,4a,6,10b-hexahydro-1H-phenanthridine-1,2,3,4-tetrol is Cc1ccc(S(=O)(=O)N2Cc3cc([Si](C)(C)C)c([Si](C)(C)C)cc3[C@H]3[C@@H](O)[C@H](O)[C@@H](O)[C@@H](O)[C@@H]32)cc1.
What is the InChIKey of (1R,2S,3S,4S,4aR,10bR)-5-(4-methylphenyl)sulfonyl-8,9-bis(trimethylsilyl)-2,3,4,4a,6,10b-hexahydro-1H-phenanthridine-1,2,3,4-tetrol?
The InChIKey is NFYPNJPYPIYQGW-CXYTZJNRSA-N. The full InChI is InChI=1S/C26H39NO6SSi2/c1-15-8-10-17(11-9-15)34(32,33)27-14-16-12-19(35(2,3)4)20(36(5,6)7)13-18(16)21-22(27)24(29)26(31)25(30)23(21)28/h8-13,21-26,28-31H,14H2,1-7H3/t21-,22-,23-,24+,25+,26+/m1/s1.
What are the key properties of (1R,2S,3S,4S,4aR,10bR)-5-(4-methylphenyl)sulfonyl-8,9-bis(trimethylsilyl)-2,3,4,4a,6,10b-hexahydro-1H-phenanthridine-1,2,3,4-tetrol?
(1R,2S,3S,4S,4aR,10bR)-5-(4-methylphenyl)sulfonyl-8,9-bis(trimethylsilyl)-2,3,4,4a,6,10b-hexahydro-1H-phenanthridine-1,2,3,4-tetrol has a molecular weight of 549.84 g/mol, XLogP of 1.20, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,3S,4S,4aR,10bR)-5-(4-methylphenyl)sulfonyl-8,9-bis(trimethylsilyl)-2,3,4,4a,6,10b-hexahydro-1H-phenanthridine-1,2,3,4-tetrol is sourced from PubChem (CID 11570268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).