(2'R,3'S,4aS,6R,7R,8S)-2',6-dihydroxy-3'-[(2E,4Z)-1-hydroxy-10-methyl-6-methylideneundeca-2,4,9-trien-2-yl]-8-(3-hydroxypropyl)-6-methylspiro[2,3,4,4a,5,8-hexahydronaphthalene-7,1'-cyclopentane]-1-carbaldehyde

C32H48O5 — CID 162862491

IUPAC(2'R,3'S,4aS,6R,7R,8S)-2',6-dihydroxy-3'-[(2E,4Z)-1-hydroxy-10-methyl-6-methylideneundeca-2,4,9-trien-2-yl]-8-(3-hydroxypropyl)-6-methylspiro[2,3,4,4a,5,8-hexahydronaphthalene-7,1'-cyclopentane]-1-carbaldehyde
SMILESC=C(/C=C\C=C(\CO)[C@@H]1CC[C@]2([C@@H]1O)[C@@H](CCCO)C1=C(C=O)CCC[C@H]1C[C@@]2(C)O)CCC=C(C)C
InChIInChI=1S/C32H48O5/c1-22(2)9-5-10-23(3)11-6-13-25(20-34)27-16-17-32(30(27)36)28(15-8-18-33)29-24(19-31(32,4)37)12-7-14-26(29)21-35/h6,9,11,13,21,24,27-28,30,33-34,36-37H,3,5,7-8,10,12,14-20H2,1-2,4H3/b11-6-,25-13-/t24-,27-,28-,30+,31+,32+/m0/s1
InChIKeyROLOCADEZILRGJ-GKVLTNNQSA-N
MW512.73 g/mol
LogP5.36
Rot. Bonds11

About (2'R,3'S,4aS,6R,7R,8S)-2',6-dihydroxy-3'-[(2E,4Z)-1-hydroxy-10-methyl-6-methylideneundeca-2,4,9-trien-2-yl]-8-(3-hydroxypropyl)-6-methylspiro[2,3,4,4a,5,8-hexahydronaphthalene-7,1'-cyclopentane]-1-carbaldehyde

(2'R,3'S,4aS,6R,7R,8S)-2',6-dihydroxy-3'-[(2E,4Z)-1-hydroxy-10-methyl-6-methylideneundeca-2,4,9-trien-2-yl]-8-(3-hydroxypropyl)-6-methylspiro[2,3,4,4a,5,8-hexahydronaphthalene-7,1'-cyclopentane]-1-carbaldehyde (PubChem CID 162862491) has the molecular formula C32H48O5 and a molecular weight of 512.73 g/mol. Its IUPAC name is (2'R,3'S,4aS,6R,7R,8S)-2',6-dihydroxy-3'-[(2E,4Z)-1-hydroxy-10-methyl-6-methylideneundeca-2,4,9-trien-2-yl]-8-(3-hydroxypropyl)-6-methylspiro[2,3,4,4a,5,8-hexahydronaphthalene-7,1'-cyclopentane]-1-carbaldehyde.

Molecular Properties

Compound Name(2'R,3'S,4aS,6R,7R,8S)-2',6-dihydroxy-3'-[(2E,4Z)-1-hydroxy-10-methyl-6-methylideneundeca-2,4,9-trien-2-yl]-8-(3-hydroxypropyl)-6-methylspiro[2,3,4,4a,5,8-hexahydronaphthalene-7,1'-cyclopentane]-1-carbaldehyde
PubChem CID162862491
Molecular FormulaC32H48O5
Molecular Weight512.73 g/mol
Exact Mass512.35
IUPAC Name(2'R,3'S,4aS,6R,7R,8S)-2',6-dihydroxy-3'-[(2E,4Z)-1-hydroxy-10-methyl-6-methylideneundeca-2,4,9-trien-2-yl]-8-(3-hydroxypropyl)-6-methylspiro[2,3,4,4a,5,8-hexahydronaphthalene-7,1'-cyclopentane]-1-carbaldehyde
SMILESC=C(/C=C\C=C(\CO)[C@@H]1CC[C@]2([C@@H]1O)[C@@H](CCCO)C1=C(C=O)CCC[C@H]1C[C@@]2(C)O)CCC=C(C)C
InChIInChI=1S/C32H48O5/c1-22(2)9-5-10-23(3)11-6-13-25(20-34)27-16-17-32(30(27)36)28(15-8-18-33)29-24(19-31(32,4)37)12-7-14-26(29)21-35/h6,9,11,13,21,24,27-28,30,33-34,36-37H,3,5,7-8,10,12,14-20H2,1-2,4H3/b11-6-,25-13-/t24-,27-,28-,30+,31+,32+/m0/s1
InChIKeyROLOCADEZILRGJ-GKVLTNNQSA-N
XLogP5.36
TPSA97.99 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.73
LogP ≤ 55.36
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (2'R,3'S,4aS,6R,7R,8S)-2',6-dihydroxy-3'-[(2E,4Z)-1-hydroxy-10-methyl-6-methylideneundeca-2,4,9-trien-2-yl]-8-(3-hydroxypropyl)-6-methylspiro[2,3,4,4a,5,8-hexahydronaphthalene-7,1'-cyclopentane]-1-carbaldehyde with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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
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
9'-(diaminomethyl)-2,16'-dihydroxy-3-(1-hydroxy-10-methyl-6-methylideneundeca-2,4,9-trien-2-yl)-18'-(3-hydroxypropyl)-2',16'-dimethylspiro[cyclopentane-1,17'-tricyclo[12.4.0.05,10]octadeca-1,5(10),6,8-tetraen-12-yne]-3'-one
CID 162831002
(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
(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
(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
2',6-dihydroxy-3'-[1-hydroxy-6-(5-hydroxy-3,6-dimethyl-4-azabicyclo[9.3.1]pentadeca-1(15),6,11,13-tetraen-9-yl)hepta-2,4,6-trien-2-yl]-8-(3-hydroxypropyl)-6-[2-(methylamino)ethyl]spiro[2,3,4,4a,5,8-hexahydronaphthalene-7,1'-cyclopentane]-1-carbaldehyde
CID 162834972
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
1-[3-(diaminomethyl)phenyl]-3-[4,10-dihydroxy-3-(1-hydroxy-10-methyl-6-methylidene-13-phenyltrideca-2,4,9-trien-2-yl)-6-(3-hydroxypropyl)-10-methylspiro[4.5]decan-7-ylidene]butan-2-one
CID 162828382
2-[3-[11-(ethylamino)-1-(2-hydroxyethoxy)-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 163038982

Frequently Asked Questions

What is the IUPAC name of (2'R,3'S,4aS,6R,7R,8S)-2',6-dihydroxy-3'-[(2E,4Z)-1-hydroxy-10-methyl-6-methylideneundeca-2,4,9-trien-2-yl]-8-(3-hydroxypropyl)-6-methylspiro[2,3,4,4a,5,8-hexahydronaphthalene-7,1'-cyclopentane]-1-carbaldehyde?
The IUPAC name of (2'R,3'S,4aS,6R,7R,8S)-2',6-dihydroxy-3'-[(2E,4Z)-1-hydroxy-10-methyl-6-methylideneundeca-2,4,9-trien-2-yl]-8-(3-hydroxypropyl)-6-methylspiro[2,3,4,4a,5,8-hexahydronaphthalene-7,1'-cyclopentane]-1-carbaldehyde (CID 162862491) is (2'R,3'S,4aS,6R,7R,8S)-2',6-dihydroxy-3'-[(2E,4Z)-1-hydroxy-10-methyl-6-methylideneundeca-2,4,9-trien-2-yl]-8-(3-hydroxypropyl)-6-methylspiro[2,3,4,4a,5,8-hexahydronaphthalene-7,1'-cyclopentane]-1-carbaldehyde.
What is the SMILES notation for (2'R,3'S,4aS,6R,7R,8S)-2',6-dihydroxy-3'-[(2E,4Z)-1-hydroxy-10-methyl-6-methylideneundeca-2,4,9-trien-2-yl]-8-(3-hydroxypropyl)-6-methylspiro[2,3,4,4a,5,8-hexahydronaphthalene-7,1'-cyclopentane]-1-carbaldehyde?
The canonical SMILES for (2'R,3'S,4aS,6R,7R,8S)-2',6-dihydroxy-3'-[(2E,4Z)-1-hydroxy-10-methyl-6-methylideneundeca-2,4,9-trien-2-yl]-8-(3-hydroxypropyl)-6-methylspiro[2,3,4,4a,5,8-hexahydronaphthalene-7,1'-cyclopentane]-1-carbaldehyde is C=C(/C=C\C=C(\CO)[C@@H]1CC[C@]2([C@@H]1O)[C@@H](CCCO)C1=C(C=O)CCC[C@H]1C[C@@]2(C)O)CCC=C(C)C.
What is the InChIKey of (2'R,3'S,4aS,6R,7R,8S)-2',6-dihydroxy-3'-[(2E,4Z)-1-hydroxy-10-methyl-6-methylideneundeca-2,4,9-trien-2-yl]-8-(3-hydroxypropyl)-6-methylspiro[2,3,4,4a,5,8-hexahydronaphthalene-7,1'-cyclopentane]-1-carbaldehyde?
The InChIKey is ROLOCADEZILRGJ-GKVLTNNQSA-N. The full InChI is InChI=1S/C32H48O5/c1-22(2)9-5-10-23(3)11-6-13-25(20-34)27-16-17-32(30(27)36)28(15-8-18-33)29-24(19-31(32,4)37)12-7-14-26(29)21-35/h6,9,11,13,21,24,27-28,30,33-34,36-37H,3,5,7-8,10,12,14-20H2,1-2,4H3/b11-6-,25-13-/t24-,27-,28-,30+,31+,32+/m0/s1.
What are the key properties of (2'R,3'S,4aS,6R,7R,8S)-2',6-dihydroxy-3'-[(2E,4Z)-1-hydroxy-10-methyl-6-methylideneundeca-2,4,9-trien-2-yl]-8-(3-hydroxypropyl)-6-methylspiro[2,3,4,4a,5,8-hexahydronaphthalene-7,1'-cyclopentane]-1-carbaldehyde?
(2'R,3'S,4aS,6R,7R,8S)-2',6-dihydroxy-3'-[(2E,4Z)-1-hydroxy-10-methyl-6-methylideneundeca-2,4,9-trien-2-yl]-8-(3-hydroxypropyl)-6-methylspiro[2,3,4,4a,5,8-hexahydronaphthalene-7,1'-cyclopentane]-1-carbaldehyde has a molecular weight of 512.73 g/mol, XLogP of 5.36, 11 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2'R,3'S,4aS,6R,7R,8S)-2',6-dihydroxy-3'-[(2E,4Z)-1-hydroxy-10-methyl-6-methylideneundeca-2,4,9-trien-2-yl]-8-(3-hydroxypropyl)-6-methylspiro[2,3,4,4a,5,8-hexahydronaphthalene-7,1'-cyclopentane]-1-carbaldehyde is sourced from PubChem (CID 162862491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).