(1S,2S,4R,7E,11S,12R)-12-(azepan-1-ylmethyl)-4,8-dimethyl-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-13-one;(1S,2S,4R,7E,11S,12R)-4,8-dimethyl-12-[(4-methylpiperazin-1-yl)methyl]-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-13-one;(1S,2S,4R,7E,11S,12R)-4,8-dimethyl-12-(morpholin-4-ylmethyl)-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-13-one;1-[[(1S,2S,4R,7E,11S,12R)-4,8-dimethyl-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-12-yl]methyl]pyrrolidine-2-carboxylic acid;(1S,2S,4R,7E,11S,12R)-4,8-dimethyl-12-(piperidin-1-ylmethyl)-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-13-one;(1S,2S,4R,7E,11S,12S)-12-(2-hydroxyethylsulfanylmethyl)-4,8-dimethyl-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-13-one

C117H180N6O22S — CID 158443762

IUPAC(1S,2S,4R,7E,11S,12R)-12-(azepan-1-ylmethyl)-4,8-dimethyl-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-13-one;(1S,2S,4R,7E,11S,12R)-4,8-dimethyl-12-[(4-methylpiperazin-1-yl)methyl]-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-13-one;(1S,2S,4R,7E,11S,12R)-4,8-dimethyl-12-(morpholin-4-ylmethyl)-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-13-one;1-[[(1S,2S,4R,7E,11S,12R)-4,8-dimethyl-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-12-yl]methyl]pyrrolidine-2-carboxylic acid;(1S,2S,4R,7E,11S,12R)-4,8-dimethyl-12-(piperidin-1-ylmethyl)-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-13-one;(1S,2S,4R,7E,11S,12S)-12-(2-hydroxyethylsulfanylmethyl)-4,8-dimethyl-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-13-one
SMILESC/C1=C\CC[C@@]2(C)O[C@H]2[C@H]2OC(=O)[C@@H](CN3CCCC3C(=O)O)[C@@H]2CC1.C/C1=C\CC[C@@]2(C)O[C@H]2[C@H]2OC(=O)[C@@H](CN3CCCCC3)[C@@H]2CC1.C/C1=C\CC[C@@]2(C)O[C@H]2[C@H]2OC(=O)[C@@H](CN3CCCCCC3)[C@@H]2CC1.C/C1=C\CC[C@@]2(C)O[C@H]2[C@H]2OC(=O)[C@@H](CN3CCN(C)CC3)[C@@H]2CC1.C/C1=C\CC[C@@]2(C)O[C@H]2[C@H]2OC(=O)[C@@H](CN3CCOCC3)[C@@H]2CC1.C/C1=C\CC[C@@]2(C)O[C@H]2[C@H]2OC(=O)[C@@H](CSCCO)[C@@H]2CC1
InChIInChI=1S/C21H33NO3.C20H32N2O3.C20H29NO5.C20H31NO3.C19H29NO4.C17H26O4S/c1-15-8-7-11-21(2)19(25-21)18-16(10-9-15)17(20(23)24-18)14-22-12-5-3-4-6-13-22;1-14-5-4-8-20(2)18(25-20)17-15(7-6-14)16(19(23)24-17)13-22-11-9-21(3)10-12-22;1-12-5-3-9-20(2)17(26-20)16-13(8-7-12)14(19(24)25-16)11-21-10-4-6-15(21)18(22)23;1-14-7-6-10-20(2)18(24-20)17-15(9-8-14)16(19(22)23-17)13-21-11-4-3-5-12-21;1-13-4-3-7-19(2)17(24-19)16-14(6-5-13)15(18(21)23-16)12-20-8-10-22-11-9-20;1-11-4-3-7-17(2)15(21-17)14-12(6-5-11)13(16(19)20-14)10-22-9-8-18/h8,16-19H,3-7,9-14H2,1-2H3;5,15-18H,4,6-13H2,1-3H3;5,13-17H,3-4,6-11H2,1-2H3,(H,22,23);7,15-18H,3-6,8-13H2,1-2H3;4,14-17H,3,5-12H2,1-2H3;4,12-15,18H,3,5-10H2,1-2H3/b15-8+;14-5+;12-5+;14-7+;13-4+;11-4+/t16-,17-,18-,19-,21+;15-,16-,17-,18-,20+;13-,14-,15?,16-,17-,20+;15-,16-,17-,18-,20+;14-,15-,16-,17-,19+;12-,13-,14-,15-,17+/m000000/s1
InChIKeyHDDDLAFXTNZWPI-USHQJPRHSA-N
MW2054.81 g/mol
LogP16.15
Rot. Bonds15

About (1S,2S,4R,7E,11S,12R)-12-(azepan-1-ylmethyl)-4,8-dimethyl-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-13-one;(1S,2S,4R,7E,11S,12R)-4,8-dimethyl-12-[(4-methylpiperazin-1-yl)methyl]-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-13-one;(1S,2S,4R,7E,11S,12R)-4,8-dimethyl-12-(morpholin-4-ylmethyl)-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-13-one;1-[[(1S,2S,4R,7E,11S,12R)-4,8-dimethyl-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-12-yl]methyl]pyrrolidine-2-carboxylic acid;(1S,2S,4R,7E,11S,12R)-4,8-dimethyl-12-(piperidin-1-ylmethyl)-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-13-one;(1S,2S,4R,7E,11S,12S)-12-(2-hydroxyethylsulfanylmethyl)-4,8-dimethyl-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-13-one

(1S,2S,4R,7E,11S,12R)-12-(azepan-1-ylmethyl)-4,8-dimethyl-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-13-one;(1S,2S,4R,7E,11S,12R)-4,8-dimethyl-12-[(4-methylpiperazin-1-yl)methyl]-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-13-one;(1S,2S,4R,7E,11S,12R)-4,8-dimethyl-12-(morpholin-4-ylmethyl)-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-13-one;1-[[(1S,2S,4R,7E,11S,12R)-4,8-dimethyl-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-12-yl]methyl]pyrrolidine-2-carboxylic acid;(1S,2S,4R,7E,11S,12R)-4,8-dimethyl-12-(piperidin-1-ylmethyl)-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-13-one;(1S,2S,4R,7E,11S,12S)-12-(2-hydroxyethylsulfanylmethyl)-4,8-dimethyl-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-13-one (PubChem CID 158443762) has the molecular formula C117H180N6O22S and a molecular weight of 2054.81 g/mol. Its IUPAC name is (1S,2S,4R,7E,11S,12R)-12-(azepan-1-ylmethyl)-4,8-dimethyl-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-13-one;(1S,2S,4R,7E,11S,12R)-4,8-dimethyl-12-[(4-methylpiperazin-1-yl)methyl]-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-13-one;(1S,2S,4R,7E,11S,12R)-4,8-dimethyl-12-(morpholin-4-ylmethyl)-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-13-one;1-[[(1S,2S,4R,7E,11S,12R)-4,8-dimethyl-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-12-yl]methyl]pyrrolidine-2-carboxylic acid;(1S,2S,4R,7E,11S,12R)-4,8-dimethyl-12-(piperidin-1-ylmethyl)-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-13-one;(1S,2S,4R,7E,11S,12S)-12-(2-hydroxyethylsulfanylmethyl)-4,8-dimethyl-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-13-one.

Molecular Properties

Compound Name(1S,2S,4R,7E,11S,12R)-12-(azepan-1-ylmethyl)-4,8-dimethyl-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-13-one;(1S,2S,4R,7E,11S,12R)-4,8-dimethyl-12-[(4-methylpiperazin-1-yl)methyl]-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-13-one;(1S,2S,4R,7E,11S,12R)-4,8-dimethyl-12-(morpholin-4-ylmethyl)-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-13-one;1-[[(1S,2S,4R,7E,11S,12R)-4,8-dimethyl-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-12-yl]methyl]pyrrolidine-2-carboxylic acid;(1S,2S,4R,7E,11S,12R)-4,8-dimethyl-12-(piperidin-1-ylmethyl)-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-13-one;(1S,2S,4R,7E,11S,12S)-12-(2-hydroxyethylsulfanylmethyl)-4,8-dimethyl-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-13-one
PubChem CID158443762
Molecular FormulaC117H180N6O22S
Molecular Weight2054.81 g/mol
Exact Mass2053.29
IUPAC Name(1S,2S,4R,7E,11S,12R)-12-(azepan-1-ylmethyl)-4,8-dimethyl-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-13-one;(1S,2S,4R,7E,11S,12R)-4,8-dimethyl-12-[(4-methylpiperazin-1-yl)methyl]-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-13-one;(1S,2S,4R,7E,11S,12R)-4,8-dimethyl-12-(morpholin-4-ylmethyl)-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-13-one;1-[[(1S,2S,4R,7E,11S,12R)-4,8-dimethyl-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-12-yl]methyl]pyrrolidine-2-carboxylic acid;(1S,2S,4R,7E,11S,12R)-4,8-dimethyl-12-(piperidin-1-ylmethyl)-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-13-one;(1S,2S,4R,7E,11S,12S)-12-(2-hydroxyethylsulfanylmethyl)-4,8-dimethyl-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-13-one
SMILESC/C1=C\CC[C@@]2(C)O[C@H]2[C@H]2OC(=O)[C@@H](CN3CCCC3C(=O)O)[C@@H]2CC1.C/C1=C\CC[C@@]2(C)O[C@H]2[C@H]2OC(=O)[C@@H](CN3CCCCC3)[C@@H]2CC1.C/C1=C\CC[C@@]2(C)O[C@H]2[C@H]2OC(=O)[C@@H](CN3CCCCCC3)[C@@H]2CC1.C/C1=C\CC[C@@]2(C)O[C@H]2[C@H]2OC(=O)[C@@H](CN3CCN(C)CC3)[C@@H]2CC1.C/C1=C\CC[C@@]2(C)O[C@H]2[C@H]2OC(=O)[C@@H](CN3CCOCC3)[C@@H]2CC1.C/C1=C\CC[C@@]2(C)O[C@H]2[C@H]2OC(=O)[C@@H](CSCCO)[C@@H]2CC1
InChIInChI=1S/C21H33NO3.C20H32N2O3.C20H29NO5.C20H31NO3.C19H29NO4.C17H26O4S/c1-15-8-7-11-21(2)19(25-21)18-16(10-9-15)17(20(23)24-18)14-22-12-5-3-4-6-13-22;1-14-5-4-8-20(2)18(25-20)17-15(7-6-14)16(19(23)24-17)13-22-11-9-21(3)10-12-22;1-12-5-3-9-20(2)17(26-20)16-13(8-7-12)14(19(24)25-16)11-21-10-4-6-15(21)18(22)23;1-14-7-6-10-20(2)18(24-20)17-15(9-8-14)16(19(22)23-17)13-21-11-4-3-5-12-21;1-13-4-3-7-19(2)17(24-19)16-14(6-5-13)15(18(21)23-16)12-20-8-10-22-11-9-20;1-11-4-3-7-17(2)15(21-17)14-12(6-5-11)13(16(19)20-14)10-22-9-8-18/h8,16-19H,3-7,9-14H2,1-2H3;5,15-18H,4,6-13H2,1-3H3;5,13-17H,3-4,6-11H2,1-2H3,(H,22,23);7,15-18H,3-6,8-13H2,1-2H3;4,14-17H,3,5-12H2,1-2H3;4,12-15,18H,3,5-10H2,1-2H3/b15-8+;14-5+;12-5+;14-7+;13-4+;11-4+/t16-,17-,18-,19-,21+;15-,16-,17-,18-,20+;13-,14-,15?,16-,17-,20+;15-,16-,17-,18-,20+;14-,15-,16-,17-,19+;12-,13-,14-,15-,17+/m000000/s1
InChIKeyHDDDLAFXTNZWPI-USHQJPRHSA-N
XLogP16.15
TPSA319.18 Ų
H-Bond Donors2
H-Bond Acceptors28
Rotatable Bonds15
Heavy Atoms146
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002054.81
LogP ≤ 516.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1028

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze (1S,2S,4R,7E,11S,12R)-12-(azepan-1-ylmethyl)-4,8-dimethyl-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-13-one;(1S,2S,4R,7E,11S,12R)-4,8-dimethyl-12-[(4-methylpiperazin-1-yl)methyl]-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-13-one;(1S,2S,4R,7E,11S,12R)-4,8-dimethyl-12-(morpholin-4-ylmethyl)-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-13-one;1-[[(1S,2S,4R,7E,11S,12R)-4,8-dimethyl-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-12-yl]methyl]pyrrolidine-2-carboxylic acid;(1S,2S,4R,7E,11S,12R)-4,8-dimethyl-12-(piperidin-1-ylmethyl)-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-13-one;(1S,2S,4R,7E,11S,12S)-12-(2-hydroxyethylsulfanylmethyl)-4,8-dimethyl-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-13-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,2S,4R,7E,11S,12R)-12-(azepan-1-ylmethyl)-4,8-dimethyl-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-13-one;(1S,2S,4R,7E,11S,12R)-4,8-dimethyl-12-[(4-methylpiperazin-1-yl)methyl]-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-13-one;(1S,2S,4R,7E,11S,12R)-4,8-dimethyl-12-(morpholin-4-ylmethyl)-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-13-one;1-[[(1S,2S,4R,7E,11S,12R)-4,8-dimethyl-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-12-yl]methyl]pyrrolidine-2-carboxylic acid;(1S,2S,4R,7E,11S,12R)-4,8-dimethyl-12-(piperidin-1-ylmethyl)-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-13-one;(1S,2S,4R,7E,11S,12S)-12-(2-hydroxyethylsulfanylmethyl)-4,8-dimethyl-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-13-one?
The IUPAC name of (1S,2S,4R,7E,11S,12R)-12-(azepan-1-ylmethyl)-4,8-dimethyl-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-13-one;(1S,2S,4R,7E,11S,12R)-4,8-dimethyl-12-[(4-methylpiperazin-1-yl)methyl]-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-13-one;(1S,2S,4R,7E,11S,12R)-4,8-dimethyl-12-(morpholin-4-ylmethyl)-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-13-one;1-[[(1S,2S,4R,7E,11S,12R)-4,8-dimethyl-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-12-yl]methyl]pyrrolidine-2-carboxylic acid;(1S,2S,4R,7E,11S,12R)-4,8-dimethyl-12-(piperidin-1-ylmethyl)-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-13-one;(1S,2S,4R,7E,11S,12S)-12-(2-hydroxyethylsulfanylmethyl)-4,8-dimethyl-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-13-one (CID 158443762) is (1S,2S,4R,7E,11S,12R)-12-(azepan-1-ylmethyl)-4,8-dimethyl-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-13-one;(1S,2S,4R,7E,11S,12R)-4,8-dimethyl-12-[(4-methylpiperazin-1-yl)methyl]-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-13-one;(1S,2S,4R,7E,11S,12R)-4,8-dimethyl-12-(morpholin-4-ylmethyl)-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-13-one;1-[[(1S,2S,4R,7E,11S,12R)-4,8-dimethyl-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-12-yl]methyl]pyrrolidine-2-carboxylic acid;(1S,2S,4R,7E,11S,12R)-4,8-dimethyl-12-(piperidin-1-ylmethyl)-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-13-one;(1S,2S,4R,7E,11S,12S)-12-(2-hydroxyethylsulfanylmethyl)-4,8-dimethyl-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-13-one.
What is the SMILES notation for (1S,2S,4R,7E,11S,12R)-12-(azepan-1-ylmethyl)-4,8-dimethyl-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-13-one;(1S,2S,4R,7E,11S,12R)-4,8-dimethyl-12-[(4-methylpiperazin-1-yl)methyl]-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-13-one;(1S,2S,4R,7E,11S,12R)-4,8-dimethyl-12-(morpholin-4-ylmethyl)-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-13-one;1-[[(1S,2S,4R,7E,11S,12R)-4,8-dimethyl-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-12-yl]methyl]pyrrolidine-2-carboxylic acid;(1S,2S,4R,7E,11S,12R)-4,8-dimethyl-12-(piperidin-1-ylmethyl)-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-13-one;(1S,2S,4R,7E,11S,12S)-12-(2-hydroxyethylsulfanylmethyl)-4,8-dimethyl-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-13-one?
The canonical SMILES for (1S,2S,4R,7E,11S,12R)-12-(azepan-1-ylmethyl)-4,8-dimethyl-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-13-one;(1S,2S,4R,7E,11S,12R)-4,8-dimethyl-12-[(4-methylpiperazin-1-yl)methyl]-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-13-one;(1S,2S,4R,7E,11S,12R)-4,8-dimethyl-12-(morpholin-4-ylmethyl)-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-13-one;1-[[(1S,2S,4R,7E,11S,12R)-4,8-dimethyl-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-12-yl]methyl]pyrrolidine-2-carboxylic acid;(1S,2S,4R,7E,11S,12R)-4,8-dimethyl-12-(piperidin-1-ylmethyl)-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-13-one;(1S,2S,4R,7E,11S,12S)-12-(2-hydroxyethylsulfanylmethyl)-4,8-dimethyl-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-13-one is C/C1=C\CC[C@@]2(C)O[C@H]2[C@H]2OC(=O)[C@@H](CN3CCCC3C(=O)O)[C@@H]2CC1.C/C1=C\CC[C@@]2(C)O[C@H]2[C@H]2OC(=O)[C@@H](CN3CCCCC3)[C@@H]2CC1.C/C1=C\CC[C@@]2(C)O[C@H]2[C@H]2OC(=O)[C@@H](CN3CCCCCC3)[C@@H]2CC1.C/C1=C\CC[C@@]2(C)O[C@H]2[C@H]2OC(=O)[C@@H](CN3CCN(C)CC3)[C@@H]2CC1.C/C1=C\CC[C@@]2(C)O[C@H]2[C@H]2OC(=O)[C@@H](CN3CCOCC3)[C@@H]2CC1.C/C1=C\CC[C@@]2(C)O[C@H]2[C@H]2OC(=O)[C@@H](CSCCO)[C@@H]2CC1.
What is the InChIKey of (1S,2S,4R,7E,11S,12R)-12-(azepan-1-ylmethyl)-4,8-dimethyl-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-13-one;(1S,2S,4R,7E,11S,12R)-4,8-dimethyl-12-[(4-methylpiperazin-1-yl)methyl]-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-13-one;(1S,2S,4R,7E,11S,12R)-4,8-dimethyl-12-(morpholin-4-ylmethyl)-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-13-one;1-[[(1S,2S,4R,7E,11S,12R)-4,8-dimethyl-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-12-yl]methyl]pyrrolidine-2-carboxylic acid;(1S,2S,4R,7E,11S,12R)-4,8-dimethyl-12-(piperidin-1-ylmethyl)-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-13-one;(1S,2S,4R,7E,11S,12S)-12-(2-hydroxyethylsulfanylmethyl)-4,8-dimethyl-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-13-one?
The InChIKey is HDDDLAFXTNZWPI-USHQJPRHSA-N. The full InChI is InChI=1S/C21H33NO3.C20H32N2O3.C20H29NO5.C20H31NO3.C19H29NO4.C17H26O4S/c1-15-8-7-11-21(2)19(25-21)18-16(10-9-15)17(20(23)24-18)14-22-12-5-3-4-6-13-22;1-14-5-4-8-20(2)18(25-20)17-15(7-6-14)16(19(23)24-17)13-22-11-9-21(3)10-12-22;1-12-5-3-9-20(2)17(26-20)16-13(8-7-12)14(19(24)25-16)11-21-10-4-6-15(21)18(22)23;1-14-7-6-10-20(2)18(24-20)17-15(9-8-14)16(19(22)23-17)13-21-11-4-3-5-12-21;1-13-4-3-7-19(2)17(24-19)16-14(6-5-13)15(18(21)23-16)12-20-8-10-22-11-9-20;1-11-4-3-7-17(2)15(21-17)14-12(6-5-11)13(16(19)20-14)10-22-9-8-18/h8,16-19H,3-7,9-14H2,1-2H3;5,15-18H,4,6-13H2,1-3H3;5,13-17H,3-4,6-11H2,1-2H3,(H,22,23);7,15-18H,3-6,8-13H2,1-2H3;4,14-17H,3,5-12H2,1-2H3;4,12-15,18H,3,5-10H2,1-2H3/b15-8+;14-5+;12-5+;14-7+;13-4+;11-4+/t16-,17-,18-,19-,21+;15-,16-,17-,18-,20+;13-,14-,15?,16-,17-,20+;15-,16-,17-,18-,20+;14-,15-,16-,17-,19+;12-,13-,14-,15-,17+/m000000/s1.
What are the key properties of (1S,2S,4R,7E,11S,12R)-12-(azepan-1-ylmethyl)-4,8-dimethyl-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-13-one;(1S,2S,4R,7E,11S,12R)-4,8-dimethyl-12-[(4-methylpiperazin-1-yl)methyl]-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-13-one;(1S,2S,4R,7E,11S,12R)-4,8-dimethyl-12-(morpholin-4-ylmethyl)-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-13-one;1-[[(1S,2S,4R,7E,11S,12R)-4,8-dimethyl-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-12-yl]methyl]pyrrolidine-2-carboxylic acid;(1S,2S,4R,7E,11S,12R)-4,8-dimethyl-12-(piperidin-1-ylmethyl)-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-13-one;(1S,2S,4R,7E,11S,12S)-12-(2-hydroxyethylsulfanylmethyl)-4,8-dimethyl-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-13-one?
(1S,2S,4R,7E,11S,12R)-12-(azepan-1-ylmethyl)-4,8-dimethyl-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-13-one;(1S,2S,4R,7E,11S,12R)-4,8-dimethyl-12-[(4-methylpiperazin-1-yl)methyl]-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-13-one;(1S,2S,4R,7E,11S,12R)-4,8-dimethyl-12-(morpholin-4-ylmethyl)-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-13-one;1-[[(1S,2S,4R,7E,11S,12R)-4,8-dimethyl-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-12-yl]methyl]pyrrolidine-2-carboxylic acid;(1S,2S,4R,7E,11S,12R)-4,8-dimethyl-12-(piperidin-1-ylmethyl)-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-13-one;(1S,2S,4R,7E,11S,12S)-12-(2-hydroxyethylsulfanylmethyl)-4,8-dimethyl-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-13-one has a molecular weight of 2054.81 g/mol, XLogP of 16.15, 15 rotatable bonds, 2 hydrogen bond donors, and 28 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,4R,7E,11S,12R)-12-(azepan-1-ylmethyl)-4,8-dimethyl-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-13-one;(1S,2S,4R,7E,11S,12R)-4,8-dimethyl-12-[(4-methylpiperazin-1-yl)methyl]-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-13-one;(1S,2S,4R,7E,11S,12R)-4,8-dimethyl-12-(morpholin-4-ylmethyl)-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-13-one;1-[[(1S,2S,4R,7E,11S,12R)-4,8-dimethyl-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-12-yl]methyl]pyrrolidine-2-carboxylic acid;(1S,2S,4R,7E,11S,12R)-4,8-dimethyl-12-(piperidin-1-ylmethyl)-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-13-one;(1S,2S,4R,7E,11S,12S)-12-(2-hydroxyethylsulfanylmethyl)-4,8-dimethyl-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-13-one is sourced from PubChem (CID 158443762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).