(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

C29H44O3 — CID 163714503

IUPAC(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
SMILESC[C@@H]1CO[C@]2(C)[C@@H](C)[C@@]3(CC[C@H]4[C@@H]5CC=C6CC(O)CC[C@]6(C)[C@H]5CC45CC53C)O[C@@H]2C1
InChIInChI=1S/C29H44O3/c1-17-12-24-27(5,31-15-17)18(2)29(32-24)11-9-22-21-7-6-19-13-20(30)8-10-25(19,3)23(21)14-28(22)16-26(28,29)4/h6,17-18,20-24,30H,7-16H2,1-5H3/t17-,18+,20?,21-,22-,23-,24+,25-,26?,27+,28?,29+/m0/s1
InChIKeyKMDVBDWYFBRGAE-DOEYROJGSA-N
MW440.67 g/mol
LogP5.90
Rot. Bonds

About (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

(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 (PubChem CID 163714503) has the molecular formula C29H44O3 and a molecular weight of 440.67 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID163714503
Molecular FormulaC29H44O3
Molecular Weight440.67 g/mol
Exact Mass440.33
IUPAC Name(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
SMILESC[C@@H]1CO[C@]2(C)[C@@H](C)[C@@]3(CC[C@H]4[C@@H]5CC=C6CC(O)CC[C@]6(C)[C@H]5CC45CC53C)O[C@@H]2C1
InChIInChI=1S/C29H44O3/c1-17-12-24-27(5,31-15-17)18(2)29(32-24)11-9-22-21-7-6-19-13-20(30)8-10-25(19,3)23(21)14-28(22)16-26(28,29)4/h6,17-18,20-24,30H,7-16H2,1-5H3/t17-,18+,20?,21-,22-,23-,24+,25-,26?,27+,28?,29+/m0/s1
InChIKeyKMDVBDWYFBRGAE-DOEYROJGSA-N
XLogP5.90
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.67
LogP ≤ 55.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Related Compounds

(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
(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
(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
5',9,13-trimethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-ol
CID 145396654
(5'R,6R,7S,8S,9S,13R,16S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-8,16-diol
CID 10025732
(3S,8S,9R,10R,13S,14S,17S)-10,13-dimethylspiro[1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-17,2'-oxirane]-3-ol
CID 7725229
(17R)-10,13-dimethylspiro[1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-17,2'-oxirane]-3-ol
CID 131965784
(3R,8S,9S,10R,13S,14R,17S)-10,13-dimethylspiro[1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-17,2'-oxirane]-3-ol
CID 11914255
(3R,8R,9S,10R,13S,14S,17S)-10,13-dimethylspiro[1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-17,2'-oxirane]-3-ol
CID 95560712
1-[(1R,2S,4S,6S,7S,10R,11R,14S)-14-hydroxy-7,11-dimethyl-5-oxapentacyclo[8.8.0.02,7.04,6.011,16]octadec-16-en-6-yl]ethanone
CID 126969267
1-[(1R,2S,4S,6S,7S,10S,11R,14S)-14-hydroxy-7,11-dimethyl-5-oxapentacyclo[8.8.0.02,7.04,6.011,16]octadec-16-en-6-yl]ethanone
CID 99564799
1-[(1S,2R,4S,6R,7R,10R,11R,14S)-14-hydroxy-7,11-dimethyl-5-oxapentacyclo[8.8.0.02,7.04,6.011,16]octadec-16-en-6-yl]ethanone
CID 7002444

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C[C@@H]1CO[C@]2(C)[C@@H](C)[C@@]3(CC[C@H]4[C@@H]5CC=C6CC(O)CC[C@]6(C)[C@H]5CC45CC53C)O[C@@H]2C1.
What is the InChIKey of (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?
The InChIKey is KMDVBDWYFBRGAE-DOEYROJGSA-N. The full InChI is InChI=1S/C29H44O3/c1-17-12-24-27(5,31-15-17)18(2)29(32-24)11-9-22-21-7-6-19-13-20(30)8-10-25(19,3)23(21)14-28(22)16-26(28,29)4/h6,17-18,20-24,30H,7-16H2,1-5H3/t17-,18+,20?,21-,22-,23-,24+,25-,26?,27+,28?,29+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 440.67 g/mol, XLogP of 5.90, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 163714503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).