zinc;(2R,2'S,3R,3aS,6S,6'R,7aR,10'S,11'R,14'S)-4-(2-chloroethyl)-3,6,6',11'-tetramethylspiro[3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine-2,5'-pentacyclo[8.8.0.02,8.06,8.011,16]octadec-16-ene]-14'-ol;(3S,3'R,3'aS,6'S,6bS,7'aR,9R,11aS,11bR)-4'-(2-chloroethyl)-3',6',10,11b-tetramethylspiro[2,3,4,6,6a,6b,7,8,11,11a-decahydro-1H-benzo[a]fluorene-9,2'-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine]-3-ol;chloro(iodo)methane;deuterioethane;ethane

C66H108Cl3IN2O4Zn — CID 157135369

About zinc;(2R,2'S,3R,3aS,6S,6'R,7aR,10'S,11'R,14'S)-4-(2-chloroethyl)-3,6,6',11'-tetramethylspiro[3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine-2,5'-pentacyclo[8.8.0.02,8.06,8.011,16]octadec-16-ene]-14'-ol;(3S,3'R,3'aS,6'S,6bS,7'aR,9R,11aS,11bR)-4'-(2-chloroethyl)-3',6',10,11b-tetramethylspiro[2,3,4,6,6a,6b,7,8,11,11a-decahydro-1H-benzo[a]fluorene-9,2'-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine]-3-ol;chloro(iodo)methane;deuterioethane;ethane

zinc;(2R,2'S,3R,3aS,6S,6'R,7aR,10'S,11'R,14'S)-4-(2-chloroethyl)-3,6,6',11'-tetramethylspiro[3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine-2,5'-pentacyclo[8.8.0.02,8.06,8.011,16]octadec-16-ene]-14'-ol;(3S,3'R,3'aS,6'S,6bS,7'aR,9R,11aS,11bR)-4'-(2-chloroethyl)-3',6',10,11b-tetramethylspiro[2,3,4,6,6a,6b,7,8,11,11a-decahydro-1H-benzo[a]fluorene-9,2'-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine]-3-ol;chloro(iodo)methane;deuterioethane;ethane (PubChem CID 157135369) has the molecular formula C66H108Cl3IN2O4Zn and a molecular weight of 1293.26 g/mol. Its IUPAC name is zinc;(2R,2'S,3R,3aS,6S,6'R,7aR,10'S,11'R,14'S)-4-(2-chloroethyl)-3,6,6',11'-tetramethylspiro[3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine-2,5'-pentacyclo[8.8.0.02,8.06,8.011,16]octadec-16-ene]-14'-ol;(3S,3'R,3'aS,6'S,6bS,7'aR,9R,11aS,11bR)-4'-(2-chloroethyl)-3',6',10,11b-tetramethylspiro[2,3,4,6,6a,6b,7,8,11,11a-decahydro-1H-benzo[a]fluorene-9,2'-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine]-3-ol;chloro(iodo)methane;deuterioethane;ethane.

Molecular Properties

• Compound Name: zinc;(2R,2'S,3R,3aS,6S,6'R,7aR,10'S,11'R,14'S)-4-(2-chloroethyl)-3,6,6',11'-tetramethylspiro[3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine-2,5'-pentacyclo[8.8.0.02,8.06,8.011,16]octadec-16-ene]-14'-ol;(3S,3'R,3'aS,6'S,6bS,7'aR,9R,11aS,11bR)-4'-(2-chloroethyl)-3',6',10,11b-tetramethylspiro[2,3,4,6,6a,6b,7,8,11,11a-decahydro-1H-benzo[a]fluorene-9,2'-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine]-3-ol;chloro(iodo)methane;deuterioethane;ethane
• PubChem CID: 157135369
• Molecular Formula: C66H108Cl3IN2O4Zn
• Molecular Weight: 1293.26 g/mol
• Exact Mass: 1289.58
• IUPAC Name: zinc;(2R,2'S,3R,3aS,6S,6'R,7aR,10'S,11'R,14'S)-4-(2-chloroethyl)-3,6,6',11'-tetramethylspiro[3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine-2,5'-pentacyclo[8.8.0.02,8.06,8.011,16]octadec-16-ene]-14'-ol;(3S,3'R,3'aS,6'S,6bS,7'aR,9R,11aS,11bR)-4'-(2-chloroethyl)-3',6',10,11b-tetramethylspiro[2,3,4,6,6a,6b,7,8,11,11a-decahydro-1H-benzo[a]fluorene-9,2'-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine]-3-ol;chloro(iodo)methane;deuterioethane;ethane
• SMILES: CC1=C2C[C@H]3C(CC=C4C[C@@H](O)CC[C@@]43C)[C@@H]2CC[C@]12O[C@@H]1C[C@H](C)CN(CCCl)[C@H]1[C@H]2C.C[C@H]1C[C@H]2O[C@]3(CC[C@H]4C5CC=C6C[C@@H](O)CC[C@]6(C)[C@H]5CC45C[C@]53C)[C@H](C)[C@@H]2N(CCCl)C1.ClCI.[2H]CC.[CH2-]C.[CH2-]C.[Zn+2]
• InChI: InChI=1S/C30H46ClNO2.C29H44ClNO2.C2H6.2C2H5.CH2ClI.Zn/c1-18-13-25-26(32(16-18)12-11-31)19(2)30(34-25)10-8-23-22-6-5-20-14-21(33)7-9-27(20,3)24(22)15-29(23)17-28(29,30)4;1-17-13-26-27(31(16-17)12-11-30)19(3)29(33-26)10-8-22-23-6-5-20-14-21(32)7-9-28(20,4)25(23)15-24(22)18(29)2;3*1-2;2-1-3;/h5,18-19,21-26,33H,6-17H2,1-4H3;5,17,19,21-23,25-27,32H,6-16H2,1-4H3;1-2H3;2*1H2,2H3;1H2;/q;;;2*-1;;+2/t18-,19+,21-,22?,23-,24-,25+,26-,27-,28+,29?,30+;17-,19+,21-,22-,23?,25-,26+,27-,28-,29-;;;;;/m00...../s1/i;;1D
• InChIKey: AJOFHDLINSBMNJ-WCUAGUEJSA-N
• XLogP: 16.31
• TPSA: 65.40 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1293.26
LogP ≤ 5	16.31
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of zinc;(2R,2'S,3R,3aS,6S,6'R,7aR,10'S,11'R,14'S)-4-(2-chloroethyl)-3,6,6',11'-tetramethylspiro[3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine-2,5'-pentacyclo[8.8.0.02,8.06,8.011,16]octadec-16-ene]-14'-ol;(3S,3'R,3'aS,6'S,6bS,7'aR,9R,11aS,11bR)-4'-(2-chloroethyl)-3',6',10,11b-tetramethylspiro[2,3,4,6,6a,6b,7,8,11,11a-decahydro-1H-benzo[a]fluorene-9,2'-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine]-3-ol;chloro(iodo)methane;deuterioethane;ethane?

The IUPAC name of zinc;(2R,2'S,3R,3aS,6S,6'R,7aR,10'S,11'R,14'S)-4-(2-chloroethyl)-3,6,6',11'-tetramethylspiro[3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine-2,5'-pentacyclo[8.8.0.02,8.06,8.011,16]octadec-16-ene]-14'-ol;(3S,3'R,3'aS,6'S,6bS,7'aR,9R,11aS,11bR)-4'-(2-chloroethyl)-3',6',10,11b-tetramethylspiro[2,3,4,6,6a,6b,7,8,11,11a-decahydro-1H-benzo[a]fluorene-9,2'-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine]-3-ol;chloro(iodo)methane;deuterioethane;ethane (CID 157135369) is zinc;(2R,2'S,3R,3aS,6S,6'R,7aR,10'S,11'R,14'S)-4-(2-chloroethyl)-3,6,6',11'-tetramethylspiro[3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine-2,5'-pentacyclo[8.8.0.02,8.06,8.011,16]octadec-16-ene]-14'-ol;(3S,3'R,3'aS,6'S,6bS,7'aR,9R,11aS,11bR)-4'-(2-chloroethyl)-3',6',10,11b-tetramethylspiro[2,3,4,6,6a,6b,7,8,11,11a-decahydro-1H-benzo[a]fluorene-9,2'-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine]-3-ol;chloro(iodo)methane;deuterioethane;ethane.

What is the SMILES notation for zinc;(2R,2'S,3R,3aS,6S,6'R,7aR,10'S,11'R,14'S)-4-(2-chloroethyl)-3,6,6',11'-tetramethylspiro[3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine-2,5'-pentacyclo[8.8.0.02,8.06,8.011,16]octadec-16-ene]-14'-ol;(3S,3'R,3'aS,6'S,6bS,7'aR,9R,11aS,11bR)-4'-(2-chloroethyl)-3',6',10,11b-tetramethylspiro[2,3,4,6,6a,6b,7,8,11,11a-decahydro-1H-benzo[a]fluorene-9,2'-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine]-3-ol;chloro(iodo)methane;deuterioethane;ethane?

The canonical SMILES for zinc;(2R,2'S,3R,3aS,6S,6'R,7aR,10'S,11'R,14'S)-4-(2-chloroethyl)-3,6,6',11'-tetramethylspiro[3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine-2,5'-pentacyclo[8.8.0.02,8.06,8.011,16]octadec-16-ene]-14'-ol;(3S,3'R,3'aS,6'S,6bS,7'aR,9R,11aS,11bR)-4'-(2-chloroethyl)-3',6',10,11b-tetramethylspiro[2,3,4,6,6a,6b,7,8,11,11a-decahydro-1H-benzo[a]fluorene-9,2'-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine]-3-ol;chloro(iodo)methane;deuterioethane;ethane is CC1=C2C[C@H]3C(CC=C4C[C@@H](O)CC[C@@]43C)[C@@H]2CC[C@]12O[C@@H]1C[C@H](C)CN(CCCl)[C@H]1[C@H]2C.C[C@H]1C[C@H]2O[C@]3(CC[C@H]4C5CC=C6C[C@@H](O)CC[C@]6(C)[C@H]5CC45C[C@]53C)[C@H](C)[C@@H]2N(CCCl)C1.ClCI.[2H]CC.[CH2-]C.[CH2-]C.[Zn+2].

What is the InChIKey of zinc;(2R,2'S,3R,3aS,6S,6'R,7aR,10'S,11'R,14'S)-4-(2-chloroethyl)-3,6,6',11'-tetramethylspiro[3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine-2,5'-pentacyclo[8.8.0.02,8.06,8.011,16]octadec-16-ene]-14'-ol;(3S,3'R,3'aS,6'S,6bS,7'aR,9R,11aS,11bR)-4'-(2-chloroethyl)-3',6',10,11b-tetramethylspiro[2,3,4,6,6a,6b,7,8,11,11a-decahydro-1H-benzo[a]fluorene-9,2'-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine]-3-ol;chloro(iodo)methane;deuterioethane;ethane?

The InChIKey is AJOFHDLINSBMNJ-WCUAGUEJSA-N. The full InChI is InChI=1S/C30H46ClNO2.C29H44ClNO2.C2H6.2C2H5.CH2ClI.Zn/c1-18-13-25-26(32(16-18)12-11-31)19(2)30(34-25)10-8-23-22-6-5-20-14-21(33)7-9-27(20,3)24(22)15-29(23)17-28(29,30)4;1-17-13-26-27(31(16-17)12-11-30)19(3)29(33-26)10-8-22-23-6-5-20-14-21(32)7-9-28(20,4)25(23)15-24(22)18(29)2;3*1-2;2-1-3;/h5,18-19,21-26,33H,6-17H2,1-4H3;5,17,19,21-23,25-27,32H,6-16H2,1-4H3;1-2H3;2*1H2,2H3;1H2;/q;;;2*-1;;+2/t18-,19+,21-,22?,23-,24-,25+,26-,27-,28+,29?,30+;17-,19+,21-,22-,23?,25-,26+,27-,28-,29-;;;;;/m00...../s1/i;;1D;;;;.

What are the key properties of zinc;(2R,2'S,3R,3aS,6S,6'R,7aR,10'S,11'R,14'S)-4-(2-chloroethyl)-3,6,6',11'-tetramethylspiro[3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine-2,5'-pentacyclo[8.8.0.02,8.06,8.011,16]octadec-16-ene]-14'-ol;(3S,3'R,3'aS,6'S,6bS,7'aR,9R,11aS,11bR)-4'-(2-chloroethyl)-3',6',10,11b-tetramethylspiro[2,3,4,6,6a,6b,7,8,11,11a-decahydro-1H-benzo[a]fluorene-9,2'-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine]-3-ol;chloro(iodo)methane;deuterioethane;ethane?

zinc;(2R,2'S,3R,3aS,6S,6'R,7aR,10'S,11'R,14'S)-4-(2-chloroethyl)-3,6,6',11'-tetramethylspiro[3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine-2,5'-pentacyclo[8.8.0.02,8.06,8.011,16]octadec-16-ene]-14'-ol;(3S,3'R,3'aS,6'S,6bS,7'aR,9R,11aS,11bR)-4'-(2-chloroethyl)-3',6',10,11b-tetramethylspiro[2,3,4,6,6a,6b,7,8,11,11a-decahydro-1H-benzo[a]fluorene-9,2'-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine]-3-ol;chloro(iodo)methane;deuterioethane;ethane has a molecular weight of 1293.26 g/mol, XLogP of 16.31, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for zinc;(2R,2'S,3R,3aS,6S,6'R,7aR,10'S,11'R,14'S)-4-(2-chloroethyl)-3,6,6',11'-tetramethylspiro[3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine-2,5'-pentacyclo[8.8.0.02,8.06,8.011,16]octadec-16-ene]-14'-ol;(3S,3'R,3'aS,6'S,6bS,7'aR,9R,11aS,11bR)-4'-(2-chloroethyl)-3',6',10,11b-tetramethylspiro[2,3,4,6,6a,6b,7,8,11,11a-decahydro-1H-benzo[a]fluorene-9,2'-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine]-3-ol;chloro(iodo)methane;deuterioethane;ethane is sourced from PubChem (CID 157135369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).