[(5aS,6S,8S,9aR)-5a-methyl-1,10-dioxo-8-pentan-3-yl-3-pyridin-3-yl-7,8,9,9a-tetrahydro-6H-pyrano[4,3-b]chromen-6-yl] acetate;(5aS,6S,8S,9aR)-6-[tert-butyl(dimethyl)silyl]oxy-5a-methyl-8-pentan-3-yl-3-pyridin-3-yl-7,8,9,9a-tetrahydro-6H-pyrano[4,3-b]chromene-1,10-dione;[(5aS,6S,8S,9aS,10S)-10-hydroxy-5a-methyl-1-oxo-8-pentan-3-yl-3-pyridin-3-yl-6,7,8,9,9a,10-hexahydropyrano[4,3-b]chromen-6-yl] acetate;5-[(3S,5S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methyl-5-pentan-3-ylcyclohexene-1-carbonyl]-2,2,6-trimethyl-1,3-dioxin-4-one;deuterioethane;methane;methanol;methyl (4aR,6S,8S,8aS)-8-[tert-butyl(dimethyl)silyl]oxy-2,8a-dimethyl-4-oxo-6-pentan-3-yl-5,6,7,8-tetrahydro-4aH-chromene-3-carboxylate

C140H229N3O28Si3 — CID 158570375

IUPAC[(5aS,6S,8S,9aR)-5a-methyl-1,10-dioxo-8-pentan-3-yl-3-pyridin-3-yl-7,8,9,9a-tetrahydro-6H-pyrano[4,3-b]chromen-6-yl] acetate;(5aS,6S,8S,9aR)-6-[tert-butyl(dimethyl)silyl]oxy-5a-methyl-8-pentan-3-yl-3-pyridin-3-yl-7,8,9,9a-tetrahydro-6H-pyrano[4,3-b]chromene-1,10-dione;[(5aS,6S,8S,9aS,10S)-10-hydroxy-5a-methyl-1-oxo-8-pentan-3-yl-3-pyridin-3-yl-6,7,8,9,9a,10-hexahydropyrano[4,3-b]chromen-6-yl] acetate;5-[(3S,5S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methyl-5-pentan-3-ylcyclohexene-1-carbonyl]-2,2,6-trimethyl-1,3-dioxin-4-one;deuterioethane;methane;methanol;methyl (4aR,6S,8S,8aS)-8-[tert-butyl(dimethyl)silyl]oxy-2,8a-dimethyl-4-oxo-6-pentan-3-yl-5,6,7,8-tetrahydro-4aH-chromene-3-carboxylate
SMILESC.C.C.C.C.C.C.C.CCC(CC)[C@@H]1C[C@H](OC(C)=O)[C@@]2(C)Oc3cc(-c4cccnc4)oc(=O)c3C(=O)[C@@H]2C1.CCC(CC)[C@@H]1C[C@H](OC(C)=O)[C@@]2(C)Oc3cc(-c4cccnc4)oc(=O)c3[C@@H](O)[C@@H]2C1.CCC(CC)[C@@H]1C[C@H](O[Si](C)(C)C(C)(C)C)[C@@]2(C)OC(C)=C(C(=O)OC)C(=O)[C@@H]2C1.CCC(CC)[C@@H]1C[C@H](O[Si](C)(C)C(C)(C)C)[C@@]2(C)Oc3cc(-c4cccnc4)oc(=O)c3C(=O)[C@@H]2C1.CCC(CC)[C@H]1CC(C(=O)C2=C(C)OC(C)(C)OC2=O)=C(C)[C@@H](O[Si](C)(C)C(C)(C)C)C1.CO.[2H]CC
InChIInChI=1S/C29H41NO5Si.C26H44O5Si.C25H31NO6.C25H29NO6.C24H42O5Si.C2H6.CH4O.8CH4/c1-9-18(10-2)20-14-21-26(31)25-23(16-22(33-27(25)32)19-12-11-13-30-17-19)34-29(21,6)24(15-20)35-36(7,8)28(3,4)5;1-12-18(13-2)19-14-20(16(3)21(15-19)31-32(10,11)25(5,6)7)23(27)22-17(4)29-26(8,9)30-24(22)28;2*1-5-15(6-2)17-10-18-23(28)22-20(32-25(18,4)21(11-17)30-14(3)27)12-19(31-24(22)29)16-8-7-9-26-13-16;1-11-16(12-2)17-13-18-21(25)20(22(26)27-8)15(3)28-24(18,7)19(14-17)29-30(9,10)23(4,5)6;2*1-2;;;;;;;;/h11-13,16-18,20-21,24H,9-10,14-15H2,1-8H3;18-19,21H,12-15H2,1-11H3;7-9,12-13,15,17-18,21,23,28H,5-6,10-11H2,1-4H3;7-9,12-13,15,17-18,21H,5-6,10-11H2,1-4H3;16-19H,11-14H2,1-10H3;1-2H3;2H,1H3;8*1H4/t20-,21-,24-,29-;19-,21-;17-,18-,21-,23-,25-;17-,18-,21-,25-;17-,18-,19-,24-;;;;;;;;;;/m00000........../s1/i;;;;;1D;;;;;;;;;
InChIKeyHRZSADKEUOFQGN-KMBXIXKZSA-N
MW2487.63 g/mol
LogP33.66
Rot. Bonds29

About [(5aS,6S,8S,9aR)-5a-methyl-1,10-dioxo-8-pentan-3-yl-3-pyridin-3-yl-7,8,9,9a-tetrahydro-6H-pyrano[4,3-b]chromen-6-yl] acetate;(5aS,6S,8S,9aR)-6-[tert-butyl(dimethyl)silyl]oxy-5a-methyl-8-pentan-3-yl-3-pyridin-3-yl-7,8,9,9a-tetrahydro-6H-pyrano[4,3-b]chromene-1,10-dione;[(5aS,6S,8S,9aS,10S)-10-hydroxy-5a-methyl-1-oxo-8-pentan-3-yl-3-pyridin-3-yl-6,7,8,9,9a,10-hexahydropyrano[4,3-b]chromen-6-yl] acetate;5-[(3S,5S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methyl-5-pentan-3-ylcyclohexene-1-carbonyl]-2,2,6-trimethyl-1,3-dioxin-4-one;deuterioethane;methane;methanol;methyl (4aR,6S,8S,8aS)-8-[tert-butyl(dimethyl)silyl]oxy-2,8a-dimethyl-4-oxo-6-pentan-3-yl-5,6,7,8-tetrahydro-4aH-chromene-3-carboxylate

[(5aS,6S,8S,9aR)-5a-methyl-1,10-dioxo-8-pentan-3-yl-3-pyridin-3-yl-7,8,9,9a-tetrahydro-6H-pyrano[4,3-b]chromen-6-yl] acetate;(5aS,6S,8S,9aR)-6-[tert-butyl(dimethyl)silyl]oxy-5a-methyl-8-pentan-3-yl-3-pyridin-3-yl-7,8,9,9a-tetrahydro-6H-pyrano[4,3-b]chromene-1,10-dione;[(5aS,6S,8S,9aS,10S)-10-hydroxy-5a-methyl-1-oxo-8-pentan-3-yl-3-pyridin-3-yl-6,7,8,9,9a,10-hexahydropyrano[4,3-b]chromen-6-yl] acetate;5-[(3S,5S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methyl-5-pentan-3-ylcyclohexene-1-carbonyl]-2,2,6-trimethyl-1,3-dioxin-4-one;deuterioethane;methane;methanol;methyl (4aR,6S,8S,8aS)-8-[tert-butyl(dimethyl)silyl]oxy-2,8a-dimethyl-4-oxo-6-pentan-3-yl-5,6,7,8-tetrahydro-4aH-chromene-3-carboxylate (PubChem CID 158570375) has the molecular formula C140H229N3O28Si3 and a molecular weight of 2487.63 g/mol. Its IUPAC name is [(5aS,6S,8S,9aR)-5a-methyl-1,10-dioxo-8-pentan-3-yl-3-pyridin-3-yl-7,8,9,9a-tetrahydro-6H-pyrano[4,3-b]chromen-6-yl] acetate;(5aS,6S,8S,9aR)-6-[tert-butyl(dimethyl)silyl]oxy-5a-methyl-8-pentan-3-yl-3-pyridin-3-yl-7,8,9,9a-tetrahydro-6H-pyrano[4,3-b]chromene-1,10-dione;[(5aS,6S,8S,9aS,10S)-10-hydroxy-5a-methyl-1-oxo-8-pentan-3-yl-3-pyridin-3-yl-6,7,8,9,9a,10-hexahydropyrano[4,3-b]chromen-6-yl] acetate;5-[(3S,5S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methyl-5-pentan-3-ylcyclohexene-1-carbonyl]-2,2,6-trimethyl-1,3-dioxin-4-one;deuterioethane;methane;methanol;methyl (4aR,6S,8S,8aS)-8-[tert-butyl(dimethyl)silyl]oxy-2,8a-dimethyl-4-oxo-6-pentan-3-yl-5,6,7,8-tetrahydro-4aH-chromene-3-carboxylate.

Molecular Properties

Compound Name[(5aS,6S,8S,9aR)-5a-methyl-1,10-dioxo-8-pentan-3-yl-3-pyridin-3-yl-7,8,9,9a-tetrahydro-6H-pyrano[4,3-b]chromen-6-yl] acetate;(5aS,6S,8S,9aR)-6-[tert-butyl(dimethyl)silyl]oxy-5a-methyl-8-pentan-3-yl-3-pyridin-3-yl-7,8,9,9a-tetrahydro-6H-pyrano[4,3-b]chromene-1,10-dione;[(5aS,6S,8S,9aS,10S)-10-hydroxy-5a-methyl-1-oxo-8-pentan-3-yl-3-pyridin-3-yl-6,7,8,9,9a,10-hexahydropyrano[4,3-b]chromen-6-yl] acetate;5-[(3S,5S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methyl-5-pentan-3-ylcyclohexene-1-carbonyl]-2,2,6-trimethyl-1,3-dioxin-4-one;deuterioethane;methane;methanol;methyl (4aR,6S,8S,8aS)-8-[tert-butyl(dimethyl)silyl]oxy-2,8a-dimethyl-4-oxo-6-pentan-3-yl-5,6,7,8-tetrahydro-4aH-chromene-3-carboxylate
PubChem CID158570375
Molecular FormulaC140H229N3O28Si3
Molecular Weight2487.63 g/mol
Exact Mass2485.60
IUPAC Name[(5aS,6S,8S,9aR)-5a-methyl-1,10-dioxo-8-pentan-3-yl-3-pyridin-3-yl-7,8,9,9a-tetrahydro-6H-pyrano[4,3-b]chromen-6-yl] acetate;(5aS,6S,8S,9aR)-6-[tert-butyl(dimethyl)silyl]oxy-5a-methyl-8-pentan-3-yl-3-pyridin-3-yl-7,8,9,9a-tetrahydro-6H-pyrano[4,3-b]chromene-1,10-dione;[(5aS,6S,8S,9aS,10S)-10-hydroxy-5a-methyl-1-oxo-8-pentan-3-yl-3-pyridin-3-yl-6,7,8,9,9a,10-hexahydropyrano[4,3-b]chromen-6-yl] acetate;5-[(3S,5S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methyl-5-pentan-3-ylcyclohexene-1-carbonyl]-2,2,6-trimethyl-1,3-dioxin-4-one;deuterioethane;methane;methanol;methyl (4aR,6S,8S,8aS)-8-[tert-butyl(dimethyl)silyl]oxy-2,8a-dimethyl-4-oxo-6-pentan-3-yl-5,6,7,8-tetrahydro-4aH-chromene-3-carboxylate
SMILESC.C.C.C.C.C.C.C.CCC(CC)[C@@H]1C[C@H](OC(C)=O)[C@@]2(C)Oc3cc(-c4cccnc4)oc(=O)c3C(=O)[C@@H]2C1.CCC(CC)[C@@H]1C[C@H](OC(C)=O)[C@@]2(C)Oc3cc(-c4cccnc4)oc(=O)c3[C@@H](O)[C@@H]2C1.CCC(CC)[C@@H]1C[C@H](O[Si](C)(C)C(C)(C)C)[C@@]2(C)OC(C)=C(C(=O)OC)C(=O)[C@@H]2C1.CCC(CC)[C@@H]1C[C@H](O[Si](C)(C)C(C)(C)C)[C@@]2(C)Oc3cc(-c4cccnc4)oc(=O)c3C(=O)[C@@H]2C1.CCC(CC)[C@H]1CC(C(=O)C2=C(C)OC(C)(C)OC2=O)=C(C)[C@@H](O[Si](C)(C)C(C)(C)C)C1.CO.[2H]CC
InChIInChI=1S/C29H41NO5Si.C26H44O5Si.C25H31NO6.C25H29NO6.C24H42O5Si.C2H6.CH4O.8CH4/c1-9-18(10-2)20-14-21-26(31)25-23(16-22(33-27(25)32)19-12-11-13-30-17-19)34-29(21,6)24(15-20)35-36(7,8)28(3,4)5;1-12-18(13-2)19-14-20(16(3)21(15-19)31-32(10,11)25(5,6)7)23(27)22-17(4)29-26(8,9)30-24(22)28;2*1-5-15(6-2)17-10-18-23(28)22-20(32-25(18,4)21(11-17)30-14(3)27)12-19(31-24(22)29)16-8-7-9-26-13-16;1-11-16(12-2)17-13-18-21(25)20(22(26)27-8)15(3)28-24(18,7)19(14-17)29-30(9,10)23(4,5)6;2*1-2;;;;;;;;/h11-13,16-18,20-21,24H,9-10,14-15H2,1-8H3;18-19,21H,12-15H2,1-11H3;7-9,12-13,15,17-18,21,23,28H,5-6,10-11H2,1-4H3;7-9,12-13,15,17-18,21H,5-6,10-11H2,1-4H3;16-19H,11-14H2,1-10H3;1-2H3;2H,1H3;8*1H4/t20-,21-,24-,29-;19-,21-;17-,18-,21-,23-,25-;17-,18-,21-,25-;17-,18-,19-,24-;;;;;;;;;;/m00000........../s1/i;;;;;1D;;;;;;;;;
InChIKeyHRZSADKEUOFQGN-KMBXIXKZSA-N
XLogP33.66
TPSA417.08 Ų
H-Bond Donors2
H-Bond Acceptors31
Rotatable Bonds29
Heavy Atoms174
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002487.63
LogP ≤ 533.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1031

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Analyze [(5aS,6S,8S,9aR)-5a-methyl-1,10-dioxo-8-pentan-3-yl-3-pyridin-3-yl-7,8,9,9a-tetrahydro-6H-pyrano[4,3-b]chromen-6-yl] acetate;(5aS,6S,8S,9aR)-6-[tert-butyl(dimethyl)silyl]oxy-5a-methyl-8-pentan-3-yl-3-pyridin-3-yl-7,8,9,9a-tetrahydro-6H-pyrano[4,3-b]chromene-1,10-dione;[(5aS,6S,8S,9aS,10S)-10-hydroxy-5a-methyl-1-oxo-8-pentan-3-yl-3-pyridin-3-yl-6,7,8,9,9a,10-hexahydropyrano[4,3-b]chromen-6-yl] acetate;5-[(3S,5S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methyl-5-pentan-3-ylcyclohexene-1-carbonyl]-2,2,6-trimethyl-1,3-dioxin-4-one;deuterioethane;methane;methanol;methyl (4aR,6S,8S,8aS)-8-[tert-butyl(dimethyl)silyl]oxy-2,8a-dimethyl-4-oxo-6-pentan-3-yl-5,6,7,8-tetrahydro-4aH-chromene-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(5aS,6S,8S,9aR)-5a-methyl-1,10-dioxo-8-pentan-3-yl-3-pyridin-3-yl-7,8,9,9a-tetrahydro-6H-pyrano[4,3-b]chromen-6-yl] acetate;(5aS,6S,8S,9aR)-6-[tert-butyl(dimethyl)silyl]oxy-5a-methyl-8-pentan-3-yl-3-pyridin-3-yl-7,8,9,9a-tetrahydro-6H-pyrano[4,3-b]chromene-1,10-dione;[(5aS,6S,8S,9aS,10S)-10-hydroxy-5a-methyl-1-oxo-8-pentan-3-yl-3-pyridin-3-yl-6,7,8,9,9a,10-hexahydropyrano[4,3-b]chromen-6-yl] acetate;5-[(3S,5S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methyl-5-pentan-3-ylcyclohexene-1-carbonyl]-2,2,6-trimethyl-1,3-dioxin-4-one;deuterioethane;methane;methanol;methyl (4aR,6S,8S,8aS)-8-[tert-butyl(dimethyl)silyl]oxy-2,8a-dimethyl-4-oxo-6-pentan-3-yl-5,6,7,8-tetrahydro-4aH-chromene-3-carboxylate?
The IUPAC name of [(5aS,6S,8S,9aR)-5a-methyl-1,10-dioxo-8-pentan-3-yl-3-pyridin-3-yl-7,8,9,9a-tetrahydro-6H-pyrano[4,3-b]chromen-6-yl] acetate;(5aS,6S,8S,9aR)-6-[tert-butyl(dimethyl)silyl]oxy-5a-methyl-8-pentan-3-yl-3-pyridin-3-yl-7,8,9,9a-tetrahydro-6H-pyrano[4,3-b]chromene-1,10-dione;[(5aS,6S,8S,9aS,10S)-10-hydroxy-5a-methyl-1-oxo-8-pentan-3-yl-3-pyridin-3-yl-6,7,8,9,9a,10-hexahydropyrano[4,3-b]chromen-6-yl] acetate;5-[(3S,5S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methyl-5-pentan-3-ylcyclohexene-1-carbonyl]-2,2,6-trimethyl-1,3-dioxin-4-one;deuterioethane;methane;methanol;methyl (4aR,6S,8S,8aS)-8-[tert-butyl(dimethyl)silyl]oxy-2,8a-dimethyl-4-oxo-6-pentan-3-yl-5,6,7,8-tetrahydro-4aH-chromene-3-carboxylate (CID 158570375) is [(5aS,6S,8S,9aR)-5a-methyl-1,10-dioxo-8-pentan-3-yl-3-pyridin-3-yl-7,8,9,9a-tetrahydro-6H-pyrano[4,3-b]chromen-6-yl] acetate;(5aS,6S,8S,9aR)-6-[tert-butyl(dimethyl)silyl]oxy-5a-methyl-8-pentan-3-yl-3-pyridin-3-yl-7,8,9,9a-tetrahydro-6H-pyrano[4,3-b]chromene-1,10-dione;[(5aS,6S,8S,9aS,10S)-10-hydroxy-5a-methyl-1-oxo-8-pentan-3-yl-3-pyridin-3-yl-6,7,8,9,9a,10-hexahydropyrano[4,3-b]chromen-6-yl] acetate;5-[(3S,5S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methyl-5-pentan-3-ylcyclohexene-1-carbonyl]-2,2,6-trimethyl-1,3-dioxin-4-one;deuterioethane;methane;methanol;methyl (4aR,6S,8S,8aS)-8-[tert-butyl(dimethyl)silyl]oxy-2,8a-dimethyl-4-oxo-6-pentan-3-yl-5,6,7,8-tetrahydro-4aH-chromene-3-carboxylate.
What is the SMILES notation for [(5aS,6S,8S,9aR)-5a-methyl-1,10-dioxo-8-pentan-3-yl-3-pyridin-3-yl-7,8,9,9a-tetrahydro-6H-pyrano[4,3-b]chromen-6-yl] acetate;(5aS,6S,8S,9aR)-6-[tert-butyl(dimethyl)silyl]oxy-5a-methyl-8-pentan-3-yl-3-pyridin-3-yl-7,8,9,9a-tetrahydro-6H-pyrano[4,3-b]chromene-1,10-dione;[(5aS,6S,8S,9aS,10S)-10-hydroxy-5a-methyl-1-oxo-8-pentan-3-yl-3-pyridin-3-yl-6,7,8,9,9a,10-hexahydropyrano[4,3-b]chromen-6-yl] acetate;5-[(3S,5S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methyl-5-pentan-3-ylcyclohexene-1-carbonyl]-2,2,6-trimethyl-1,3-dioxin-4-one;deuterioethane;methane;methanol;methyl (4aR,6S,8S,8aS)-8-[tert-butyl(dimethyl)silyl]oxy-2,8a-dimethyl-4-oxo-6-pentan-3-yl-5,6,7,8-tetrahydro-4aH-chromene-3-carboxylate?
The canonical SMILES for [(5aS,6S,8S,9aR)-5a-methyl-1,10-dioxo-8-pentan-3-yl-3-pyridin-3-yl-7,8,9,9a-tetrahydro-6H-pyrano[4,3-b]chromen-6-yl] acetate;(5aS,6S,8S,9aR)-6-[tert-butyl(dimethyl)silyl]oxy-5a-methyl-8-pentan-3-yl-3-pyridin-3-yl-7,8,9,9a-tetrahydro-6H-pyrano[4,3-b]chromene-1,10-dione;[(5aS,6S,8S,9aS,10S)-10-hydroxy-5a-methyl-1-oxo-8-pentan-3-yl-3-pyridin-3-yl-6,7,8,9,9a,10-hexahydropyrano[4,3-b]chromen-6-yl] acetate;5-[(3S,5S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methyl-5-pentan-3-ylcyclohexene-1-carbonyl]-2,2,6-trimethyl-1,3-dioxin-4-one;deuterioethane;methane;methanol;methyl (4aR,6S,8S,8aS)-8-[tert-butyl(dimethyl)silyl]oxy-2,8a-dimethyl-4-oxo-6-pentan-3-yl-5,6,7,8-tetrahydro-4aH-chromene-3-carboxylate is C.C.C.C.C.C.C.C.CCC(CC)[C@@H]1C[C@H](OC(C)=O)[C@@]2(C)Oc3cc(-c4cccnc4)oc(=O)c3C(=O)[C@@H]2C1.CCC(CC)[C@@H]1C[C@H](OC(C)=O)[C@@]2(C)Oc3cc(-c4cccnc4)oc(=O)c3[C@@H](O)[C@@H]2C1.CCC(CC)[C@@H]1C[C@H](O[Si](C)(C)C(C)(C)C)[C@@]2(C)OC(C)=C(C(=O)OC)C(=O)[C@@H]2C1.CCC(CC)[C@@H]1C[C@H](O[Si](C)(C)C(C)(C)C)[C@@]2(C)Oc3cc(-c4cccnc4)oc(=O)c3C(=O)[C@@H]2C1.CCC(CC)[C@H]1CC(C(=O)C2=C(C)OC(C)(C)OC2=O)=C(C)[C@@H](O[Si](C)(C)C(C)(C)C)C1.CO.[2H]CC.
What is the InChIKey of [(5aS,6S,8S,9aR)-5a-methyl-1,10-dioxo-8-pentan-3-yl-3-pyridin-3-yl-7,8,9,9a-tetrahydro-6H-pyrano[4,3-b]chromen-6-yl] acetate;(5aS,6S,8S,9aR)-6-[tert-butyl(dimethyl)silyl]oxy-5a-methyl-8-pentan-3-yl-3-pyridin-3-yl-7,8,9,9a-tetrahydro-6H-pyrano[4,3-b]chromene-1,10-dione;[(5aS,6S,8S,9aS,10S)-10-hydroxy-5a-methyl-1-oxo-8-pentan-3-yl-3-pyridin-3-yl-6,7,8,9,9a,10-hexahydropyrano[4,3-b]chromen-6-yl] acetate;5-[(3S,5S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methyl-5-pentan-3-ylcyclohexene-1-carbonyl]-2,2,6-trimethyl-1,3-dioxin-4-one;deuterioethane;methane;methanol;methyl (4aR,6S,8S,8aS)-8-[tert-butyl(dimethyl)silyl]oxy-2,8a-dimethyl-4-oxo-6-pentan-3-yl-5,6,7,8-tetrahydro-4aH-chromene-3-carboxylate?
The InChIKey is HRZSADKEUOFQGN-KMBXIXKZSA-N. The full InChI is InChI=1S/C29H41NO5Si.C26H44O5Si.C25H31NO6.C25H29NO6.C24H42O5Si.C2H6.CH4O.8CH4/c1-9-18(10-2)20-14-21-26(31)25-23(16-22(33-27(25)32)19-12-11-13-30-17-19)34-29(21,6)24(15-20)35-36(7,8)28(3,4)5;1-12-18(13-2)19-14-20(16(3)21(15-19)31-32(10,11)25(5,6)7)23(27)22-17(4)29-26(8,9)30-24(22)28;2*1-5-15(6-2)17-10-18-23(28)22-20(32-25(18,4)21(11-17)30-14(3)27)12-19(31-24(22)29)16-8-7-9-26-13-16;1-11-16(12-2)17-13-18-21(25)20(22(26)27-8)15(3)28-24(18,7)19(14-17)29-30(9,10)23(4,5)6;2*1-2;;;;;;;;/h11-13,16-18,20-21,24H,9-10,14-15H2,1-8H3;18-19,21H,12-15H2,1-11H3;7-9,12-13,15,17-18,21,23,28H,5-6,10-11H2,1-4H3;7-9,12-13,15,17-18,21H,5-6,10-11H2,1-4H3;16-19H,11-14H2,1-10H3;1-2H3;2H,1H3;8*1H4/t20-,21-,24-,29-;19-,21-;17-,18-,21-,23-,25-;17-,18-,21-,25-;17-,18-,19-,24-;;;;;;;;;;/m00000........../s1/i;;;;;1D;;;;;;;;;.
What are the key properties of [(5aS,6S,8S,9aR)-5a-methyl-1,10-dioxo-8-pentan-3-yl-3-pyridin-3-yl-7,8,9,9a-tetrahydro-6H-pyrano[4,3-b]chromen-6-yl] acetate;(5aS,6S,8S,9aR)-6-[tert-butyl(dimethyl)silyl]oxy-5a-methyl-8-pentan-3-yl-3-pyridin-3-yl-7,8,9,9a-tetrahydro-6H-pyrano[4,3-b]chromene-1,10-dione;[(5aS,6S,8S,9aS,10S)-10-hydroxy-5a-methyl-1-oxo-8-pentan-3-yl-3-pyridin-3-yl-6,7,8,9,9a,10-hexahydropyrano[4,3-b]chromen-6-yl] acetate;5-[(3S,5S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methyl-5-pentan-3-ylcyclohexene-1-carbonyl]-2,2,6-trimethyl-1,3-dioxin-4-one;deuterioethane;methane;methanol;methyl (4aR,6S,8S,8aS)-8-[tert-butyl(dimethyl)silyl]oxy-2,8a-dimethyl-4-oxo-6-pentan-3-yl-5,6,7,8-tetrahydro-4aH-chromene-3-carboxylate?
[(5aS,6S,8S,9aR)-5a-methyl-1,10-dioxo-8-pentan-3-yl-3-pyridin-3-yl-7,8,9,9a-tetrahydro-6H-pyrano[4,3-b]chromen-6-yl] acetate;(5aS,6S,8S,9aR)-6-[tert-butyl(dimethyl)silyl]oxy-5a-methyl-8-pentan-3-yl-3-pyridin-3-yl-7,8,9,9a-tetrahydro-6H-pyrano[4,3-b]chromene-1,10-dione;[(5aS,6S,8S,9aS,10S)-10-hydroxy-5a-methyl-1-oxo-8-pentan-3-yl-3-pyridin-3-yl-6,7,8,9,9a,10-hexahydropyrano[4,3-b]chromen-6-yl] acetate;5-[(3S,5S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methyl-5-pentan-3-ylcyclohexene-1-carbonyl]-2,2,6-trimethyl-1,3-dioxin-4-one;deuterioethane;methane;methanol;methyl (4aR,6S,8S,8aS)-8-[tert-butyl(dimethyl)silyl]oxy-2,8a-dimethyl-4-oxo-6-pentan-3-yl-5,6,7,8-tetrahydro-4aH-chromene-3-carboxylate has a molecular weight of 2487.63 g/mol, XLogP of 33.66, 29 rotatable bonds, 2 hydrogen bond donors, and 31 hydrogen bond acceptors.
Where does this data come from?
All data for [(5aS,6S,8S,9aR)-5a-methyl-1,10-dioxo-8-pentan-3-yl-3-pyridin-3-yl-7,8,9,9a-tetrahydro-6H-pyrano[4,3-b]chromen-6-yl] acetate;(5aS,6S,8S,9aR)-6-[tert-butyl(dimethyl)silyl]oxy-5a-methyl-8-pentan-3-yl-3-pyridin-3-yl-7,8,9,9a-tetrahydro-6H-pyrano[4,3-b]chromene-1,10-dione;[(5aS,6S,8S,9aS,10S)-10-hydroxy-5a-methyl-1-oxo-8-pentan-3-yl-3-pyridin-3-yl-6,7,8,9,9a,10-hexahydropyrano[4,3-b]chromen-6-yl] acetate;5-[(3S,5S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methyl-5-pentan-3-ylcyclohexene-1-carbonyl]-2,2,6-trimethyl-1,3-dioxin-4-one;deuterioethane;methane;methanol;methyl (4aR,6S,8S,8aS)-8-[tert-butyl(dimethyl)silyl]oxy-2,8a-dimethyl-4-oxo-6-pentan-3-yl-5,6,7,8-tetrahydro-4aH-chromene-3-carboxylate is sourced from PubChem (CID 158570375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).