(2Z)-2-[(3S,4R,5R,6S,10R)-4,10-dihydroxy-3-[(6R,7E,9E)-6-hydroxy-15-methyl-11-methylidenehexadeca-7,9,14-trien-7-yl]-6-(3-hydroxypropyl)-10-methylspiro[4.5]decan-7-ylidene]propanal

C35H56O5 — CID 162849801

IUPAC(2Z)-2-[(3S,4R,5R,6S,10R)-4,10-dihydroxy-3-[(6R,7E,9E)-6-hydroxy-15-methyl-11-methylidenehexadeca-7,9,14-trien-7-yl]-6-(3-hydroxypropyl)-10-methylspiro[4.5]decan-7-ylidene]propanal
SMILESC=C(/C=C/C=C(/[C@H](O)CCCCC)[C@@H]1CC[C@]2([C@@H]1O)[C@@H](CCCO)/C(=C(/C)C=O)CC[C@@]2(C)O)CCC=C(C)C
InChIInChI=1S/C35H56O5/c1-7-8-9-18-32(38)29(16-11-15-26(4)14-10-13-25(2)3)30-20-22-35(33(30)39)31(17-12-23-36)28(27(5)24-37)19-21-34(35,6)40/h11,13,15-16,24,30-33,36,38-40H,4,7-10,12,14,17-23H2,1-3,5-6H3/b15-11+,28-27-,29-16+/t30-,31-,32+,33+,34+,35+/m0/s1
InChIKeyMADNRNGLRBRRDV-VMPBZBDWSA-N
MW556.83 g/mol
LogP6.92
Rot. Bonds15

About (2Z)-2-[(3S,4R,5R,6S,10R)-4,10-dihydroxy-3-[(6R,7E,9E)-6-hydroxy-15-methyl-11-methylidenehexadeca-7,9,14-trien-7-yl]-6-(3-hydroxypropyl)-10-methylspiro[4.5]decan-7-ylidene]propanal

(2Z)-2-[(3S,4R,5R,6S,10R)-4,10-dihydroxy-3-[(6R,7E,9E)-6-hydroxy-15-methyl-11-methylidenehexadeca-7,9,14-trien-7-yl]-6-(3-hydroxypropyl)-10-methylspiro[4.5]decan-7-ylidene]propanal (PubChem CID 162849801) has the molecular formula C35H56O5 and a molecular weight of 556.83 g/mol. Its IUPAC name is (2Z)-2-[(3S,4R,5R,6S,10R)-4,10-dihydroxy-3-[(6R,7E,9E)-6-hydroxy-15-methyl-11-methylidenehexadeca-7,9,14-trien-7-yl]-6-(3-hydroxypropyl)-10-methylspiro[4.5]decan-7-ylidene]propanal.

Molecular Properties

Compound Name(2Z)-2-[(3S,4R,5R,6S,10R)-4,10-dihydroxy-3-[(6R,7E,9E)-6-hydroxy-15-methyl-11-methylidenehexadeca-7,9,14-trien-7-yl]-6-(3-hydroxypropyl)-10-methylspiro[4.5]decan-7-ylidene]propanal
PubChem CID162849801
Molecular FormulaC35H56O5
Molecular Weight556.83 g/mol
Exact Mass556.41
IUPAC Name(2Z)-2-[(3S,4R,5R,6S,10R)-4,10-dihydroxy-3-[(6R,7E,9E)-6-hydroxy-15-methyl-11-methylidenehexadeca-7,9,14-trien-7-yl]-6-(3-hydroxypropyl)-10-methylspiro[4.5]decan-7-ylidene]propanal
SMILESC=C(/C=C/C=C(/[C@H](O)CCCCC)[C@@H]1CC[C@]2([C@@H]1O)[C@@H](CCCO)/C(=C(/C)C=O)CC[C@@]2(C)O)CCC=C(C)C
InChIInChI=1S/C35H56O5/c1-7-8-9-18-32(38)29(16-11-15-26(4)14-10-13-25(2)3)30-20-22-35(33(30)39)31(17-12-23-36)28(27(5)24-37)19-21-34(35,6)40/h11,13,15-16,24,30-33,36,38-40H,4,7-10,12,14,17-23H2,1-3,5-6H3/b15-11+,28-27-,29-16+/t30-,31-,32+,33+,34+,35+/m0/s1
InChIKeyMADNRNGLRBRRDV-VMPBZBDWSA-N
XLogP6.92
TPSA97.99 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.83
LogP ≤ 56.92
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (2Z)-2-[(3S,4R,5R,6S,10R)-4,10-dihydroxy-3-[(6R,7E,9E)-6-hydroxy-15-methyl-11-methylidenehexadeca-7,9,14-trien-7-yl]-6-(3-hydroxypropyl)-10-methylspiro[4.5]decan-7-ylidene]propanal with MolForge

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Related Compounds

(2Z)-2-[(3S,4R,5S,6R,10S)-4,10-dihydroxy-3-[(2Z,4E)-1-hydroxy-10-methyl-6-methylideneundeca-2,4,9-trien-2-yl]-6-(3-hydroxypropyl)-10-methylspiro[4.5]decan-7-ylidene]propanal
CID 154495994
(2Z)-2-[(3S,4S,5S,6R,10S)-4,10-dihydroxy-3-(1-hydroxy-10-methyl-6-methylideneundeca-2,4,9-trien-2-yl)-6-(3-hydroxypropyl)-10-methylspiro[4.5]decan-7-ylidene]propanal
CID 162975193
2-[3-[1-(2,3-dihydroxypropoxy)-10,14-dimethyl-6-methylidenepentadeca-2,4,9-trien-2-yl]-4,10-dihydroxy-6-(3-hydroxypropyl)-10-methylspiro[4.5]decan-7-ylidene]propanal
CID 162915352
(2Z)-2-[(3S,4R,5R,6S,10S)-3-[(2E,4E,9E,11R)-11-(ethylamino)-1,11-dihydroxy-10-methyl-6-methylideneundeca-2,4,9-trien-2-yl]-4,10-dihydroxy-6-(3-hydroxypropyl)-10-[2-(methylamino)ethyl]spiro[4.5]decan-7-ylidene]propanal
CID 162837851
(2Z)-2-[(3S,4R,5R,6S,10S)-3-[(2E,4E,9E)-11-(ethylamino)-1-hydroxy-10-methyl-6-methylideneundeca-2,4,9-trien-2-yl]-4,10-dihydroxy-6-(3-hydroxypropyl)-10-[2-(methylamino)ethyl]spiro[4.5]decan-7-ylidene]propanal
CID 162930868
1-cyclohexyl-1-[4,10-dihydroxy-3-(1-hydroxy-10-methyl-6-methylideneundeca-2,4,9-trien-2-yl)-6-(3-hydroxypropyl)-10-methylspiro[4.5]decan-7-ylidene]-3-(4-hydroxyphenyl)propan-2-one
CID 162836820
(1E)-1-cyclohexyl-1-[(3R,4R,5R,6R,10R)-4,10-dihydroxy-3-[(2E,4E)-1-hydroxy-10-methyl-6-methylideneundeca-2,4,9-trien-2-yl]-6-(3-hydroxypropyl)-10-methylspiro[4.5]decan-7-ylidene]-3-(4-hydroxyphenyl)propan-2-one
CID 162836823
(2E)-2-[(2R,3S,4S)-4-hydroxy-2-(3-hydroxypropyl)-3-[(3Z,7E)-5-hydroxy-4,8,12-trimethyltrideca-3,7,11-trienyl]-3,4-dimethylcyclohexylidene]propanal
CID 5318473
2-[4-hydroxy-2-(3-hydroxypropyl)-3-(5-hydroxy-4,8,12-trimethyltrideca-3,7,11-trienyl)-3,4-dimethylcyclohexylidene]propanal
CID 75069326
(2E)-2-[(1R,3R,5R,6S,10R)-1,6-dihydroxy-10-(3-hydroxypropyl)-6-methyl-3-[(1E,3E,5E)-2,6,10-trimethylundeca-1,3,5,9-tetraenyl]-2-oxaspiro[4.5]decan-9-ylidene]propanal
CID 162898090
(2Z)-2-[(1R,3R,5S,6S,10R)-1,6-dihydroxy-10-(3-hydroxypropyl)-6-methyl-3-[(1E,3E,5E)-2,6,10-trimethylundeca-1,3,5,9-tetraenyl]-2-oxaspiro[4.5]decan-9-ylidene]propanal
CID 101153903
(2Z)-2-[(3S,5R,6S,10R)-1,6-dihydroxy-10-(3-hydroxypropyl)-6-methyl-3-[(1E,3E,5E)-2,6,10-trimethylundeca-1,3,5,9-tetraenyl]-2-oxaspiro[4.5]decan-9-ylidene]propanal
CID 10814798

Frequently Asked Questions

What is the IUPAC name of (2Z)-2-[(3S,4R,5R,6S,10R)-4,10-dihydroxy-3-[(6R,7E,9E)-6-hydroxy-15-methyl-11-methylidenehexadeca-7,9,14-trien-7-yl]-6-(3-hydroxypropyl)-10-methylspiro[4.5]decan-7-ylidene]propanal?
The IUPAC name of (2Z)-2-[(3S,4R,5R,6S,10R)-4,10-dihydroxy-3-[(6R,7E,9E)-6-hydroxy-15-methyl-11-methylidenehexadeca-7,9,14-trien-7-yl]-6-(3-hydroxypropyl)-10-methylspiro[4.5]decan-7-ylidene]propanal (CID 162849801) is (2Z)-2-[(3S,4R,5R,6S,10R)-4,10-dihydroxy-3-[(6R,7E,9E)-6-hydroxy-15-methyl-11-methylidenehexadeca-7,9,14-trien-7-yl]-6-(3-hydroxypropyl)-10-methylspiro[4.5]decan-7-ylidene]propanal.
What is the SMILES notation for (2Z)-2-[(3S,4R,5R,6S,10R)-4,10-dihydroxy-3-[(6R,7E,9E)-6-hydroxy-15-methyl-11-methylidenehexadeca-7,9,14-trien-7-yl]-6-(3-hydroxypropyl)-10-methylspiro[4.5]decan-7-ylidene]propanal?
The canonical SMILES for (2Z)-2-[(3S,4R,5R,6S,10R)-4,10-dihydroxy-3-[(6R,7E,9E)-6-hydroxy-15-methyl-11-methylidenehexadeca-7,9,14-trien-7-yl]-6-(3-hydroxypropyl)-10-methylspiro[4.5]decan-7-ylidene]propanal is C=C(/C=C/C=C(/[C@H](O)CCCCC)[C@@H]1CC[C@]2([C@@H]1O)[C@@H](CCCO)/C(=C(/C)C=O)CC[C@@]2(C)O)CCC=C(C)C.
What is the InChIKey of (2Z)-2-[(3S,4R,5R,6S,10R)-4,10-dihydroxy-3-[(6R,7E,9E)-6-hydroxy-15-methyl-11-methylidenehexadeca-7,9,14-trien-7-yl]-6-(3-hydroxypropyl)-10-methylspiro[4.5]decan-7-ylidene]propanal?
The InChIKey is MADNRNGLRBRRDV-VMPBZBDWSA-N. The full InChI is InChI=1S/C35H56O5/c1-7-8-9-18-32(38)29(16-11-15-26(4)14-10-13-25(2)3)30-20-22-35(33(30)39)31(17-12-23-36)28(27(5)24-37)19-21-34(35,6)40/h11,13,15-16,24,30-33,36,38-40H,4,7-10,12,14,17-23H2,1-3,5-6H3/b15-11+,28-27-,29-16+/t30-,31-,32+,33+,34+,35+/m0/s1.
What are the key properties of (2Z)-2-[(3S,4R,5R,6S,10R)-4,10-dihydroxy-3-[(6R,7E,9E)-6-hydroxy-15-methyl-11-methylidenehexadeca-7,9,14-trien-7-yl]-6-(3-hydroxypropyl)-10-methylspiro[4.5]decan-7-ylidene]propanal?
(2Z)-2-[(3S,4R,5R,6S,10R)-4,10-dihydroxy-3-[(6R,7E,9E)-6-hydroxy-15-methyl-11-methylidenehexadeca-7,9,14-trien-7-yl]-6-(3-hydroxypropyl)-10-methylspiro[4.5]decan-7-ylidene]propanal has a molecular weight of 556.83 g/mol, XLogP of 6.92, 15 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-[(3S,4R,5R,6S,10R)-4,10-dihydroxy-3-[(6R,7E,9E)-6-hydroxy-15-methyl-11-methylidenehexadeca-7,9,14-trien-7-yl]-6-(3-hydroxypropyl)-10-methylspiro[4.5]decan-7-ylidene]propanal is sourced from PubChem (CID 162849801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).