(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

C30H46ClNO2 — CID 58885166

IUPAC(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
SMILESC[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
InChIInChI=1S/C30H46ClNO2/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/h5,18-19,21-26,33H,6-17H2,1-4H3/t18-,19+,21-,22?,23-,24-,25+,26-,27-,28+,29?,30+/m0/s1
InChIKeyUITIRYGCZOWZFA-DTEVYZHPSA-N
MW488.16 g/mol
LogP6.03
Rot. Bonds2

About (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

(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 (PubChem CID 58885166) has the molecular formula C30H46ClNO2 and a molecular weight of 488.16 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID58885166
Molecular FormulaC30H46ClNO2
Molecular Weight488.16 g/mol
Exact Mass487.32
IUPAC Name(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
SMILESC[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
InChIInChI=1S/C30H46ClNO2/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/h5,18-19,21-26,33H,6-17H2,1-4H3/t18-,19+,21-,22?,23-,24-,25+,26-,27-,28+,29?,30+/m0/s1
InChIKeyUITIRYGCZOWZFA-DTEVYZHPSA-N
XLogP6.03
TPSA32.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.16
LogP ≤ 56.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Related Compounds

(2'S,3R,6'R,7aR,10'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
CID 126660120
(1'R,2R,2'S,3R,3aS,6S,7aR,10'S,11'R,14'S)-3,4,6,6',11'-pentamethylspiro[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
CID 58885140
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
(1'R,2R,2'S,3R,3aS,6S,7aR,10'S,11'R,14'S)-4-benzyl-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;(1'R,2R,2'S,3R,3aS,6S,7aR,10'S,11'R,14'S)-3,6,6',11'-tetramethyl-4-[(4-phenoxyphenyl)methyl]spiro[3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine-2,5'-pentacyclo[8.8.0.02,8.06,8.011,16]octadec-15-ene]-14'-ol;(1'R,2R,2'S,3R,3aS,6S,7aR,10'S,11'R,14'S)-3,6,6',11'-tetramethyl-4-[(4-phenoxyphenyl)methyl]spiro[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;(1'R,2R,2'S,3R,3aS,6S,7aR,10'S,11'R,14'S)-3,6,6',11'-tetramethylspiro[3a,4,5,6,7,7a-hexahydro-3H-furo[3,2-b]pyridine-2,5'-pentacyclo[8.8.0.02,8.06,8.011,16]octadec-15-ene]-14'-ol
CID 157257726
4'-(2-chloroethyl)-3',6',11,12b-tetramethylspiro[1,2,3,4,6,6a,6b,7,8,10,12,12a-dodecahydronaphtho[2,1-a]azulene-9,2'-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine]-3-ol
CID 73048711
(1'R,2R,2'S,3R,3aS,6S,7aR,10'S,11'R)-4-[2-(dimethylamino)ethyl]-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-15-ene]-14'-one
CID 58885130
(5R,9S,11R,13R,16S,17R,22S,25R,26S)-7-(2-chloroethyl)-9,25-dimethyl-12-oxa-7-azaoctacyclo[14.11.0.01,3.03,13.05,13.06,11.017,26.020,25]heptacos-20-en-22-ol
CID 126660108
(1'R,2R,2'S,3S,3aR,6S,7aR,10'S,11'R)-3,3a,6,6',11'-pentamethylspiro[5,6,7,7a-tetrahydro-3H-furo[3,2-b]pyran-2,5'-pentacyclo[8.8.0.02,8.06,8.011,16]octadec-16-ene]-14'-ol
CID 163714503
CID 157388202
CID 157388202
(1'R,2'S,3R,3aS,6S,7aR,10'S,11'R)-4-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-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-15-ene]-14'-one
CID 11555988
(1'R,2R,2'S,3R,3aS,6S,7aR,10'S,11'R)-4-benzyl-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-15-ene]-14'-one
CID 58885165
N-[2-[(1'R,2'S,3R,3aS,6S,7aR,10'S,11'R,14'S)-14'-hydroxy-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-15-ene]-4-yl]ethyl]-2-phenylethanesulfonamide
CID 11707230

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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 (CID 58885166) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is 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.
What is the InChIKey of (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?
The InChIKey is UITIRYGCZOWZFA-DTEVYZHPSA-N. The full InChI is InChI=1S/C30H46ClNO2/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/h5,18-19,21-26,33H,6-17H2,1-4H3/t18-,19+,21-,22?,23-,24-,25+,26-,27-,28+,29?,30+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 488.16 g/mol, XLogP of 6.03, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 58885166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).