(3aR,6E,10E,14E,15aS)-6,10,14-trimethyl-3-methylidene-3a,4,5,8,9,12,13,15a-octahydrocyclotetradeca[b]furan-2-one;(3'aR,6'E,10'E,14'E,15'aS)-6',10',14'-trimethylspiro[3,5-dihydropyrazole-4,3'-3a,4,5,8,9,12,13,15a-octahydrocyclotetradeca[b]furan]-2'-one;(3E,5S,9R,11Z,13E)-3,12-dimethyl-8,17-dimethylidene-6,18-dioxatricyclo[14.2.1.05,9]nonadeca-3,11,13,16(19)-tetraen-7-one;(3'E,5'S,9'R,12'E)-3',12'-dimethyl-17'-methylidenespiro[3,5-dihydropyrazole-4,8'-6,18-dioxatricyclo[14.2.1.05,9]nonadeca-3,12,16(19)-triene]-7'-one;(3E,5S,9R,11Z)-13-hydroxy-3,12-dimethyl-8,17-dimethylidene-6,18-dioxatricyclo[14.2.1.05,9]nonadeca-3,11,16(19)-trien-7-one

C105H136N4O14 — CID 163986348

About (3aR,6E,10E,14E,15aS)-6,10,14-trimethyl-3-methylidene-3a,4,5,8,9,12,13,15a-octahydrocyclotetradeca[b]furan-2-one;(3'aR,6'E,10'E,14'E,15'aS)-6',10',14'-trimethylspiro[3,5-dihydropyrazole-4,3'-3a,4,5,8,9,12,13,15a-octahydrocyclotetradeca[b]furan]-2'-one;(3E,5S,9R,11Z,13E)-3,12-dimethyl-8,17-dimethylidene-6,18-dioxatricyclo[14.2.1.05,9]nonadeca-3,11,13,16(19)-tetraen-7-one;(3'E,5'S,9'R,12'E)-3',12'-dimethyl-17'-methylidenespiro[3,5-dihydropyrazole-4,8'-6,18-dioxatricyclo[14.2.1.05,9]nonadeca-3,12,16(19)-triene]-7'-one;(3E,5S,9R,11Z)-13-hydroxy-3,12-dimethyl-8,17-dimethylidene-6,18-dioxatricyclo[14.2.1.05,9]nonadeca-3,11,16(19)-trien-7-one

(3aR,6E,10E,14E,15aS)-6,10,14-trimethyl-3-methylidene-3a,4,5,8,9,12,13,15a-octahydrocyclotetradeca[b]furan-2-one;(3'aR,6'E,10'E,14'E,15'aS)-6',10',14'-trimethylspiro[3,5-dihydropyrazole-4,3'-3a,4,5,8,9,12,13,15a-octahydrocyclotetradeca[b]furan]-2'-one;(3E,5S,9R,11Z,13E)-3,12-dimethyl-8,17-dimethylidene-6,18-dioxatricyclo[14.2.1.05,9]nonadeca-3,11,13,16(19)-tetraen-7-one;(3'E,5'S,9'R,12'E)-3',12'-dimethyl-17'-methylidenespiro[3,5-dihydropyrazole-4,8'-6,18-dioxatricyclo[14.2.1.05,9]nonadeca-3,12,16(19)-triene]-7'-one;(3E,5S,9R,11Z)-13-hydroxy-3,12-dimethyl-8,17-dimethylidene-6,18-dioxatricyclo[14.2.1.05,9]nonadeca-3,11,16(19)-trien-7-one (PubChem CID 163986348) has the molecular formula C105H136N4O14 and a molecular weight of 1678.26 g/mol. Its IUPAC name is (3aR,6E,10E,14E,15aS)-6,10,14-trimethyl-3-methylidene-3a,4,5,8,9,12,13,15a-octahydrocyclotetradeca[b]furan-2-one;(3'aR,6'E,10'E,14'E,15'aS)-6',10',14'-trimethylspiro[3,5-dihydropyrazole-4,3'-3a,4,5,8,9,12,13,15a-octahydrocyclotetradeca[b]furan]-2'-one;(3E,5S,9R,11Z,13E)-3,12-dimethyl-8,17-dimethylidene-6,18-dioxatricyclo[14.2.1.05,9]nonadeca-3,11,13,16(19)-tetraen-7-one;(3'E,5'S,9'R,12'E)-3',12'-dimethyl-17'-methylidenespiro[3,5-dihydropyrazole-4,8'-6,18-dioxatricyclo[14.2.1.05,9]nonadeca-3,12,16(19)-triene]-7'-one;(3E,5S,9R,11Z)-13-hydroxy-3,12-dimethyl-8,17-dimethylidene-6,18-dioxatricyclo[14.2.1.05,9]nonadeca-3,11,16(19)-trien-7-one.

Molecular Properties

• Compound Name: (3aR,6E,10E,14E,15aS)-6,10,14-trimethyl-3-methylidene-3a,4,5,8,9,12,13,15a-octahydrocyclotetradeca[b]furan-2-one;(3'aR,6'E,10'E,14'E,15'aS)-6',10',14'-trimethylspiro[3,5-dihydropyrazole-4,3'-3a,4,5,8,9,12,13,15a-octahydrocyclotetradeca[b]furan]-2'-one;(3E,5S,9R,11Z,13E)-3,12-dimethyl-8,17-dimethylidene-6,18-dioxatricyclo[14.2.1.05,9]nonadeca-3,11,13,16(19)-tetraen-7-one;(3'E,5'S,9'R,12'E)-3',12'-dimethyl-17'-methylidenespiro[3,5-dihydropyrazole-4,8'-6,18-dioxatricyclo[14.2.1.05,9]nonadeca-3,12,16(19)-triene]-7'-one;(3E,5S,9R,11Z)-13-hydroxy-3,12-dimethyl-8,17-dimethylidene-6,18-dioxatricyclo[14.2.1.05,9]nonadeca-3,11,16(19)-trien-7-one
• PubChem CID: 163986348
• Molecular Formula: C105H136N4O14
• Molecular Weight: 1678.26 g/mol
• Exact Mass: 1677.01
• IUPAC Name: (3aR,6E,10E,14E,15aS)-6,10,14-trimethyl-3-methylidene-3a,4,5,8,9,12,13,15a-octahydrocyclotetradeca[b]furan-2-one;(3'aR,6'E,10'E,14'E,15'aS)-6',10',14'-trimethylspiro[3,5-dihydropyrazole-4,3'-3a,4,5,8,9,12,13,15a-octahydrocyclotetradeca[b]furan]-2'-one;(3E,5S,9R,11Z,13E)-3,12-dimethyl-8,17-dimethylidene-6,18-dioxatricyclo[14.2.1.05,9]nonadeca-3,11,13,16(19)-tetraen-7-one;(3'E,5'S,9'R,12'E)-3',12'-dimethyl-17'-methylidenespiro[3,5-dihydropyrazole-4,8'-6,18-dioxatricyclo[14.2.1.05,9]nonadeca-3,12,16(19)-triene]-7'-one;(3E,5S,9R,11Z)-13-hydroxy-3,12-dimethyl-8,17-dimethylidene-6,18-dioxatricyclo[14.2.1.05,9]nonadeca-3,11,16(19)-trien-7-one
• SMILES: C/C1=C\CC/C(C)=C/[C@@H]2OC(=O)C3(CN=NC3)[C@H]2CC/C(C)=C/CC1.C=C1C(=O)O[C@H]2/C=C(\C)CC/C=C(\C)CC/C=C(\C)CC[C@H]12.C=C1OC2C=C1C/C=C/C(C)=C\C[C@@H]1C(=C)C(=O)O[C@H]1/C=C(\C)C2.C=C1OC2C=C1CC/C=C(\C)CC[C@H]1[C@H](/C=C(\C)C2)OC(=O)C12CN=NC2.C=C1OC2C=C1CCC(O)/C(C)=C\C[C@@H]1C(=C)C(=O)O[C@H]1/C=C(\C)C2
• InChI: InChI=1S/C22H28N2O3.C21H30N2O2.C21H26O4.C21H24O3.C20H28O2/c1-14-5-4-6-17-11-18(26-16(17)3)9-15(2)10-20-19(8-7-14)22(21(25)27-20)12-23-24-13-22;1-15-6-4-8-16(2)10-11-18-19(12-17(3)9-5-7-15)25-20(24)21(18)13-22-23-14-21;1-12-9-17-11-16(15(4)24-17)6-8-19(22)13(2)5-7-18-14(3)21(23)25-20(18)10-12;1-13-6-5-7-17-12-18(23-16(17)4)10-14(2)11-20-19(9-8-13)15(3)21(22)24-20;1-14-7-5-9-15(2)11-12-18-17(4)20(21)22-19(18)13-16(3)10-6-8-14/h5,10-11,18-20H,3-4,6-9,12-13H2,1-2H3;7-8,12,18-19H,4-6,9-11,13-14H2,1-3H3;5,10-11,17-20,22H,3-4,6-9H2,1-2H3;5-6,8,11-12,18-20H,3-4,7,9-10H2,1-2H3;8-9,13,18-19H,4-7,10-12H2,1-3H3/b14-5+,15-10+;15-7+,16-8+,17-12+;12-10+,13-5-;6-5+,13-8-,14-11+;14-8+,15-9+,16-13+/t18?,19-,20-;18-,19-;17?,18-,19?,20+;18?,19-,20+;18-,19+/m00111/s1
• InChIKey: TWRSXUNROMAVEH-GZCPJLRASA-N
• XLogP: 23.43
• TPSA: 228.86 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 18
• Heavy Atoms: 123
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1678.26
LogP ≤ 5	23.43
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3aR,6E,10E,14E,15aS)-6,10,14-trimethyl-3-methylidene-3a,4,5,8,9,12,13,15a-octahydrocyclotetradeca[b]furan-2-one;(3'aR,6'E,10'E,14'E,15'aS)-6',10',14'-trimethylspiro[3,5-dihydropyrazole-4,3'-3a,4,5,8,9,12,13,15a-octahydrocyclotetradeca[b]furan]-2'-one;(3E,5S,9R,11Z,13E)-3,12-dimethyl-8,17-dimethylidene-6,18-dioxatricyclo[14.2.1.05,9]nonadeca-3,11,13,16(19)-tetraen-7-one;(3'E,5'S,9'R,12'E)-3',12'-dimethyl-17'-methylidenespiro[3,5-dihydropyrazole-4,8'-6,18-dioxatricyclo[14.2.1.05,9]nonadeca-3,12,16(19)-triene]-7'-one;(3E,5S,9R,11Z)-13-hydroxy-3,12-dimethyl-8,17-dimethylidene-6,18-dioxatricyclo[14.2.1.05,9]nonadeca-3,11,16(19)-trien-7-one?

The IUPAC name of (3aR,6E,10E,14E,15aS)-6,10,14-trimethyl-3-methylidene-3a,4,5,8,9,12,13,15a-octahydrocyclotetradeca[b]furan-2-one;(3'aR,6'E,10'E,14'E,15'aS)-6',10',14'-trimethylspiro[3,5-dihydropyrazole-4,3'-3a,4,5,8,9,12,13,15a-octahydrocyclotetradeca[b]furan]-2'-one;(3E,5S,9R,11Z,13E)-3,12-dimethyl-8,17-dimethylidene-6,18-dioxatricyclo[14.2.1.05,9]nonadeca-3,11,13,16(19)-tetraen-7-one;(3'E,5'S,9'R,12'E)-3',12'-dimethyl-17'-methylidenespiro[3,5-dihydropyrazole-4,8'-6,18-dioxatricyclo[14.2.1.05,9]nonadeca-3,12,16(19)-triene]-7'-one;(3E,5S,9R,11Z)-13-hydroxy-3,12-dimethyl-8,17-dimethylidene-6,18-dioxatricyclo[14.2.1.05,9]nonadeca-3,11,16(19)-trien-7-one (CID 163986348) is (3aR,6E,10E,14E,15aS)-6,10,14-trimethyl-3-methylidene-3a,4,5,8,9,12,13,15a-octahydrocyclotetradeca[b]furan-2-one;(3'aR,6'E,10'E,14'E,15'aS)-6',10',14'-trimethylspiro[3,5-dihydropyrazole-4,3'-3a,4,5,8,9,12,13,15a-octahydrocyclotetradeca[b]furan]-2'-one;(3E,5S,9R,11Z,13E)-3,12-dimethyl-8,17-dimethylidene-6,18-dioxatricyclo[14.2.1.05,9]nonadeca-3,11,13,16(19)-tetraen-7-one;(3'E,5'S,9'R,12'E)-3',12'-dimethyl-17'-methylidenespiro[3,5-dihydropyrazole-4,8'-6,18-dioxatricyclo[14.2.1.05,9]nonadeca-3,12,16(19)-triene]-7'-one;(3E,5S,9R,11Z)-13-hydroxy-3,12-dimethyl-8,17-dimethylidene-6,18-dioxatricyclo[14.2.1.05,9]nonadeca-3,11,16(19)-trien-7-one.

What is the SMILES notation for (3aR,6E,10E,14E,15aS)-6,10,14-trimethyl-3-methylidene-3a,4,5,8,9,12,13,15a-octahydrocyclotetradeca[b]furan-2-one;(3'aR,6'E,10'E,14'E,15'aS)-6',10',14'-trimethylspiro[3,5-dihydropyrazole-4,3'-3a,4,5,8,9,12,13,15a-octahydrocyclotetradeca[b]furan]-2'-one;(3E,5S,9R,11Z,13E)-3,12-dimethyl-8,17-dimethylidene-6,18-dioxatricyclo[14.2.1.05,9]nonadeca-3,11,13,16(19)-tetraen-7-one;(3'E,5'S,9'R,12'E)-3',12'-dimethyl-17'-methylidenespiro[3,5-dihydropyrazole-4,8'-6,18-dioxatricyclo[14.2.1.05,9]nonadeca-3,12,16(19)-triene]-7'-one;(3E,5S,9R,11Z)-13-hydroxy-3,12-dimethyl-8,17-dimethylidene-6,18-dioxatricyclo[14.2.1.05,9]nonadeca-3,11,16(19)-trien-7-one?

The canonical SMILES for (3aR,6E,10E,14E,15aS)-6,10,14-trimethyl-3-methylidene-3a,4,5,8,9,12,13,15a-octahydrocyclotetradeca[b]furan-2-one;(3'aR,6'E,10'E,14'E,15'aS)-6',10',14'-trimethylspiro[3,5-dihydropyrazole-4,3'-3a,4,5,8,9,12,13,15a-octahydrocyclotetradeca[b]furan]-2'-one;(3E,5S,9R,11Z,13E)-3,12-dimethyl-8,17-dimethylidene-6,18-dioxatricyclo[14.2.1.05,9]nonadeca-3,11,13,16(19)-tetraen-7-one;(3'E,5'S,9'R,12'E)-3',12'-dimethyl-17'-methylidenespiro[3,5-dihydropyrazole-4,8'-6,18-dioxatricyclo[14.2.1.05,9]nonadeca-3,12,16(19)-triene]-7'-one;(3E,5S,9R,11Z)-13-hydroxy-3,12-dimethyl-8,17-dimethylidene-6,18-dioxatricyclo[14.2.1.05,9]nonadeca-3,11,16(19)-trien-7-one is C/C1=C\CC/C(C)=C/[C@@H]2OC(=O)C3(CN=NC3)[C@H]2CC/C(C)=C/CC1.C=C1C(=O)O[C@H]2/C=C(\C)CC/C=C(\C)CC/C=C(\C)CC[C@H]12.C=C1OC2C=C1C/C=C/C(C)=C\C[C@@H]1C(=C)C(=O)O[C@H]1/C=C(\C)C2.C=C1OC2C=C1CC/C=C(\C)CC[C@H]1[C@H](/C=C(\C)C2)OC(=O)C12CN=NC2.C=C1OC2C=C1CCC(O)/C(C)=C\C[C@@H]1C(=C)C(=O)O[C@H]1/C=C(\C)C2.

What is the InChIKey of (3aR,6E,10E,14E,15aS)-6,10,14-trimethyl-3-methylidene-3a,4,5,8,9,12,13,15a-octahydrocyclotetradeca[b]furan-2-one;(3'aR,6'E,10'E,14'E,15'aS)-6',10',14'-trimethylspiro[3,5-dihydropyrazole-4,3'-3a,4,5,8,9,12,13,15a-octahydrocyclotetradeca[b]furan]-2'-one;(3E,5S,9R,11Z,13E)-3,12-dimethyl-8,17-dimethylidene-6,18-dioxatricyclo[14.2.1.05,9]nonadeca-3,11,13,16(19)-tetraen-7-one;(3'E,5'S,9'R,12'E)-3',12'-dimethyl-17'-methylidenespiro[3,5-dihydropyrazole-4,8'-6,18-dioxatricyclo[14.2.1.05,9]nonadeca-3,12,16(19)-triene]-7'-one;(3E,5S,9R,11Z)-13-hydroxy-3,12-dimethyl-8,17-dimethylidene-6,18-dioxatricyclo[14.2.1.05,9]nonadeca-3,11,16(19)-trien-7-one?

The InChIKey is TWRSXUNROMAVEH-GZCPJLRASA-N. The full InChI is InChI=1S/C22H28N2O3.C21H30N2O2.C21H26O4.C21H24O3.C20H28O2/c1-14-5-4-6-17-11-18(26-16(17)3)9-15(2)10-20-19(8-7-14)22(21(25)27-20)12-23-24-13-22;1-15-6-4-8-16(2)10-11-18-19(12-17(3)9-5-7-15)25-20(24)21(18)13-22-23-14-21;1-12-9-17-11-16(15(4)24-17)6-8-19(22)13(2)5-7-18-14(3)21(23)25-20(18)10-12;1-13-6-5-7-17-12-18(23-16(17)4)10-14(2)11-20-19(9-8-13)15(3)21(22)24-20;1-14-7-5-9-15(2)11-12-18-17(4)20(21)22-19(18)13-16(3)10-6-8-14/h5,10-11,18-20H,3-4,6-9,12-13H2,1-2H3;7-8,12,18-19H,4-6,9-11,13-14H2,1-3H3;5,10-11,17-20,22H,3-4,6-9H2,1-2H3;5-6,8,11-12,18-20H,3-4,7,9-10H2,1-2H3;8-9,13,18-19H,4-7,10-12H2,1-3H3/b14-5+,15-10+;15-7+,16-8+,17-12+;12-10+,13-5-;6-5+,13-8-,14-11+;14-8+,15-9+,16-13+/t18?,19-,20-;18-,19-;17?,18-,19?,20+;18?,19-,20+;18-,19+/m00111/s1.

What are the key properties of (3aR,6E,10E,14E,15aS)-6,10,14-trimethyl-3-methylidene-3a,4,5,8,9,12,13,15a-octahydrocyclotetradeca[b]furan-2-one;(3'aR,6'E,10'E,14'E,15'aS)-6',10',14'-trimethylspiro[3,5-dihydropyrazole-4,3'-3a,4,5,8,9,12,13,15a-octahydrocyclotetradeca[b]furan]-2'-one;(3E,5S,9R,11Z,13E)-3,12-dimethyl-8,17-dimethylidene-6,18-dioxatricyclo[14.2.1.05,9]nonadeca-3,11,13,16(19)-tetraen-7-one;(3'E,5'S,9'R,12'E)-3',12'-dimethyl-17'-methylidenespiro[3,5-dihydropyrazole-4,8'-6,18-dioxatricyclo[14.2.1.05,9]nonadeca-3,12,16(19)-triene]-7'-one;(3E,5S,9R,11Z)-13-hydroxy-3,12-dimethyl-8,17-dimethylidene-6,18-dioxatricyclo[14.2.1.05,9]nonadeca-3,11,16(19)-trien-7-one?

(3aR,6E,10E,14E,15aS)-6,10,14-trimethyl-3-methylidene-3a,4,5,8,9,12,13,15a-octahydrocyclotetradeca[b]furan-2-one;(3'aR,6'E,10'E,14'E,15'aS)-6',10',14'-trimethylspiro[3,5-dihydropyrazole-4,3'-3a,4,5,8,9,12,13,15a-octahydrocyclotetradeca[b]furan]-2'-one;(3E,5S,9R,11Z,13E)-3,12-dimethyl-8,17-dimethylidene-6,18-dioxatricyclo[14.2.1.05,9]nonadeca-3,11,13,16(19)-tetraen-7-one;(3'E,5'S,9'R,12'E)-3',12'-dimethyl-17'-methylidenespiro[3,5-dihydropyrazole-4,8'-6,18-dioxatricyclo[14.2.1.05,9]nonadeca-3,12,16(19)-triene]-7'-one;(3E,5S,9R,11Z)-13-hydroxy-3,12-dimethyl-8,17-dimethylidene-6,18-dioxatricyclo[14.2.1.05,9]nonadeca-3,11,16(19)-trien-7-one has a molecular weight of 1678.26 g/mol, XLogP of 23.43, 0 rotatable bonds, 1 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for (3aR,6E,10E,14E,15aS)-6,10,14-trimethyl-3-methylidene-3a,4,5,8,9,12,13,15a-octahydrocyclotetradeca[b]furan-2-one;(3'aR,6'E,10'E,14'E,15'aS)-6',10',14'-trimethylspiro[3,5-dihydropyrazole-4,3'-3a,4,5,8,9,12,13,15a-octahydrocyclotetradeca[b]furan]-2'-one;(3E,5S,9R,11Z,13E)-3,12-dimethyl-8,17-dimethylidene-6,18-dioxatricyclo[14.2.1.05,9]nonadeca-3,11,13,16(19)-tetraen-7-one;(3'E,5'S,9'R,12'E)-3',12'-dimethyl-17'-methylidenespiro[3,5-dihydropyrazole-4,8'-6,18-dioxatricyclo[14.2.1.05,9]nonadeca-3,12,16(19)-triene]-7'-one;(3E,5S,9R,11Z)-13-hydroxy-3,12-dimethyl-8,17-dimethylidene-6,18-dioxatricyclo[14.2.1.05,9]nonadeca-3,11,16(19)-trien-7-one is sourced from PubChem (CID 163986348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).