(2E,6E,10E,14E)-12-hydroxy-17-[(1S,3S,6S)-6-hydroxy-2,2,6-trimethyl-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxycyclohexyl]-2,6,10,15-tetramethylheptadeca-2,6,10,14-tetraenal

C35H58O8 — CID 46938944

IUPAC(2E,6E,10E,14E)-12-hydroxy-17-[(1S,3S,6S)-6-hydroxy-2,2,6-trimethyl-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxycyclohexyl]-2,6,10,15-tetramethylheptadeca-2,6,10,14-tetraenal
SMILESC/C(C=O)=C\CC/C(C)=C/CC/C(C)=C/C(O)C/C=C(\C)CC[C@H]1C(C)(C)[C@@H](O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)CC[C@]1(C)O
InChIInChI=1S/C35H58O8/c1-23(11-9-13-26(4)21-36)10-8-12-25(3)20-27(37)16-14-24(2)15-17-29-34(5,6)30(18-19-35(29,7)41)43-33-32(40)31(39)28(38)22-42-33/h10,13-14,20-21,27-33,37-41H,8-9,11-12,15-19,22H2,1-7H3/b23-10+,24-14+,25-20+,26-13+/t27?,28-,29+,30+,31+,32-,33+,35+/m1/s1
InChIKeyXGRHDCURGCZZNS-RBKUTZPYSA-N
MW606.84 g/mol
LogP5.07
Rot. Bonds15

About (2E,6E,10E,14E)-12-hydroxy-17-[(1S,3S,6S)-6-hydroxy-2,2,6-trimethyl-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxycyclohexyl]-2,6,10,15-tetramethylheptadeca-2,6,10,14-tetraenal

(2E,6E,10E,14E)-12-hydroxy-17-[(1S,3S,6S)-6-hydroxy-2,2,6-trimethyl-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxycyclohexyl]-2,6,10,15-tetramethylheptadeca-2,6,10,14-tetraenal (PubChem CID 46938944) has the molecular formula C35H58O8 and a molecular weight of 606.84 g/mol. Its IUPAC name is (2E,6E,10E,14E)-12-hydroxy-17-[(1S,3S,6S)-6-hydroxy-2,2,6-trimethyl-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxycyclohexyl]-2,6,10,15-tetramethylheptadeca-2,6,10,14-tetraenal.

Molecular Properties

Compound Name(2E,6E,10E,14E)-12-hydroxy-17-[(1S,3S,6S)-6-hydroxy-2,2,6-trimethyl-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxycyclohexyl]-2,6,10,15-tetramethylheptadeca-2,6,10,14-tetraenal
PubChem CID46938944
Molecular FormulaC35H58O8
Molecular Weight606.84 g/mol
Exact Mass606.41
IUPAC Name(2E,6E,10E,14E)-12-hydroxy-17-[(1S,3S,6S)-6-hydroxy-2,2,6-trimethyl-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxycyclohexyl]-2,6,10,15-tetramethylheptadeca-2,6,10,14-tetraenal
SMILESC/C(C=O)=C\CC/C(C)=C/CC/C(C)=C/C(O)C/C=C(\C)CC[C@H]1C(C)(C)[C@@H](O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)CC[C@]1(C)O
InChIInChI=1S/C35H58O8/c1-23(11-9-13-26(4)21-36)10-8-12-25(3)20-27(37)16-14-24(2)15-17-29-34(5,6)30(18-19-35(29,7)41)43-33-32(40)31(39)28(38)22-42-33/h10,13-14,20-21,27-33,37-41H,8-9,11-12,15-19,22H2,1-7H3/b23-10+,24-14+,25-20+,26-13+/t27?,28-,29+,30+,31+,32-,33+,35+/m1/s1
InChIKeyXGRHDCURGCZZNS-RBKUTZPYSA-N
XLogP5.07
TPSA136.68 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500606.84
LogP ≤ 55.07
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (2E,6E,10E,14E)-12-hydroxy-17-[(1S,3S,6S)-6-hydroxy-2,2,6-trimethyl-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxycyclohexyl]-2,6,10,15-tetramethylheptadeca-2,6,10,14-tetraenal with MolForge

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Related Compounds

[(3E,5S,7E)-10-[(1R,3R,6R)-6-acetyloxy-2,2,6-trimethyl-3-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexyl]-3,8-dimethyl-1-[(1R)-2,6,6-trimethyl-5-oxocyclohex-2-en-1-yl]deca-3,7-dien-5-yl] acetate
CID 162986038
(2R,3S,4S,5S)-2-[[(1S,4R,4aR,8S,8aR)-3,8-bis(hydroxymethyl)-4-[(E)-5-hydroxy-3-methylpent-3-enyl]-4a,8-dimethyl-1,4,5,6,7,8a-hexahydronaphthalen-1-yl]oxy]oxane-3,4,5-triol
CID 163031544
17-(1,2-dihydroxy-6-methylhept-5-en-2-yl)-3-[3,5-dihydroxy-4-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-4,4,8,14-tetramethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-10-carbaldehyde
CID 72681332
(2E,6E,10E,14E)-2,6,11,15-tetramethyl-1,16-dioxohexadeca-2,6,10,14-tetraene-8-sulfinate
CID 58019199
7-[5-[(1R,3S,6R)-3,6-dihydroxy-2,2,6-trimethylcyclohexyl]-3-methylpent-2-enoxy]chromen-2-one
CID 162934463
(2R,3R,4R,5R)-2-[[(2R,4S,4aS,7S,8aR)-7-hydroxy-4-[(Z)-5-hydroxy-3-methylpent-3-enyl]-4a,8,8-trimethyl-3-methylidene-2,4,5,6,7,8a-hexahydro-1H-naphthalen-2-yl]oxy]oxane-3,4,5-triol
CID 95224905
(3R,5R,8R,9S,10R,13R,14R,17S)-17-[(2S)-1,2-dihydroxy-6-methylhept-5-en-2-yl]-3-[(2R,3R,4S,5S)-5-hydroxy-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-3-[(2R,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-4,4,8,14-tetramethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-10-carbaldehyde
CID 163101965
17-(1,2-dihydroxy-6-methylhept-5-en-2-yl)-3-[5-hydroxy-4-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy-3-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-4,4,8,14-tetramethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-10-carbaldehyde
CID 163101964
2-[(2S,4S,6R)-6-[(2R)-2-hydroxybutyl]-3,3-dimethyl-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]acetic acid
CID 102443435
(E,6R)-6-[(1S,3S,6S,8R,11S,12S,13S,15R,16R,17R)-13,17-dihydroxy-7,7,12,16-tetramethyl-6-[(2R,3R,4R,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]-2-methylhept-2-enoic acid
CID 163060144
[(2R,3R,4S,5R,6R)-2-[(1R,3R,4R)-4-acetyloxy-3-[(3E,7E)-6,9-diacetyloxy-3,8-dimethyl-10-(2,6,6-trimethyl-5-oxocyclohex-2-en-1-yl)deca-3,7-dienyl]-2,2,4-trimethylcyclohexyl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] acetate
CID 163072427
(1S,2R,4aS,6S,8aS)-6-bromo-1-[(E)-5-hydroxy-3-methylpent-3-enyl]-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-ol
CID 162908153

Frequently Asked Questions

What is the IUPAC name of (2E,6E,10E,14E)-12-hydroxy-17-[(1S,3S,6S)-6-hydroxy-2,2,6-trimethyl-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxycyclohexyl]-2,6,10,15-tetramethylheptadeca-2,6,10,14-tetraenal?
The IUPAC name of (2E,6E,10E,14E)-12-hydroxy-17-[(1S,3S,6S)-6-hydroxy-2,2,6-trimethyl-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxycyclohexyl]-2,6,10,15-tetramethylheptadeca-2,6,10,14-tetraenal (CID 46938944) is (2E,6E,10E,14E)-12-hydroxy-17-[(1S,3S,6S)-6-hydroxy-2,2,6-trimethyl-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxycyclohexyl]-2,6,10,15-tetramethylheptadeca-2,6,10,14-tetraenal.
What is the SMILES notation for (2E,6E,10E,14E)-12-hydroxy-17-[(1S,3S,6S)-6-hydroxy-2,2,6-trimethyl-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxycyclohexyl]-2,6,10,15-tetramethylheptadeca-2,6,10,14-tetraenal?
The canonical SMILES for (2E,6E,10E,14E)-12-hydroxy-17-[(1S,3S,6S)-6-hydroxy-2,2,6-trimethyl-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxycyclohexyl]-2,6,10,15-tetramethylheptadeca-2,6,10,14-tetraenal is C/C(C=O)=C\CC/C(C)=C/CC/C(C)=C/C(O)C/C=C(\C)CC[C@H]1C(C)(C)[C@@H](O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)CC[C@]1(C)O.
What is the InChIKey of (2E,6E,10E,14E)-12-hydroxy-17-[(1S,3S,6S)-6-hydroxy-2,2,6-trimethyl-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxycyclohexyl]-2,6,10,15-tetramethylheptadeca-2,6,10,14-tetraenal?
The InChIKey is XGRHDCURGCZZNS-RBKUTZPYSA-N. The full InChI is InChI=1S/C35H58O8/c1-23(11-9-13-26(4)21-36)10-8-12-25(3)20-27(37)16-14-24(2)15-17-29-34(5,6)30(18-19-35(29,7)41)43-33-32(40)31(39)28(38)22-42-33/h10,13-14,20-21,27-33,37-41H,8-9,11-12,15-19,22H2,1-7H3/b23-10+,24-14+,25-20+,26-13+/t27?,28-,29+,30+,31+,32-,33+,35+/m1/s1.
What are the key properties of (2E,6E,10E,14E)-12-hydroxy-17-[(1S,3S,6S)-6-hydroxy-2,2,6-trimethyl-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxycyclohexyl]-2,6,10,15-tetramethylheptadeca-2,6,10,14-tetraenal?
(2E,6E,10E,14E)-12-hydroxy-17-[(1S,3S,6S)-6-hydroxy-2,2,6-trimethyl-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxycyclohexyl]-2,6,10,15-tetramethylheptadeca-2,6,10,14-tetraenal has a molecular weight of 606.84 g/mol, XLogP of 5.07, 15 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,6E,10E,14E)-12-hydroxy-17-[(1S,3S,6S)-6-hydroxy-2,2,6-trimethyl-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxycyclohexyl]-2,6,10,15-tetramethylheptadeca-2,6,10,14-tetraenal is sourced from PubChem (CID 46938944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).