(1S,2R,3S,4S,9S,13S,18R,19S)-2,7,16-trihydroxy-6,15,19-trimethyl-2-[(1E,3E)-penta-1,3-dienyl]hexacyclo[10.7.1.03,18.04,9.09,13.013,18]icosa-6,12(20),15-triene-5,8,11,14,17-pentone

C28H26O8 — CID 134958846

IUPAC(1S,2R,3S,4S,9S,13S,18R,19S)-2,7,16-trihydroxy-6,15,19-trimethyl-2-[(1E,3E)-penta-1,3-dienyl]hexacyclo[10.7.1.03,18.04,9.09,13.013,18]icosa-6,12(20),15-triene-5,8,11,14,17-pentone
SMILESC/C=C/C=C/[C@]1(O)[C@H]2[C@@H]3C(=O)C(C)=C(O)C(=O)[C@@]34CC(=O)C3=C[C@H]1[C@H](C)[C@@]21C(=O)C(O)=C(C)C(=O)[C@]314
InChIInChI=1S/C28H26O8/c1-5-6-7-8-26(36)14-9-15-16(29)10-25-17(18(30)11(2)19(31)23(25)34)21(26)27(13(14)4)24(35)20(32)12(3)22(33)28(15,25)27/h5-9,13-14,17,21,31-32,36H,10H2,1-4H3/b6-5+,8-7+/t13-,14-,17-,21+,25+,26+,27-,28-/m0/s1
InChIKeyQKNJDMWFQJHKLS-FKLZHYLLSA-N
MW490.51 g/mol
LogP2.20
Rot. Bonds2

About (1S,2R,3S,4S,9S,13S,18R,19S)-2,7,16-trihydroxy-6,15,19-trimethyl-2-[(1E,3E)-penta-1,3-dienyl]hexacyclo[10.7.1.03,18.04,9.09,13.013,18]icosa-6,12(20),15-triene-5,8,11,14,17-pentone

(1S,2R,3S,4S,9S,13S,18R,19S)-2,7,16-trihydroxy-6,15,19-trimethyl-2-[(1E,3E)-penta-1,3-dienyl]hexacyclo[10.7.1.03,18.04,9.09,13.013,18]icosa-6,12(20),15-triene-5,8,11,14,17-pentone (PubChem CID 134958846) has the molecular formula C28H26O8 and a molecular weight of 490.51 g/mol. Its IUPAC name is (1S,2R,3S,4S,9S,13S,18R,19S)-2,7,16-trihydroxy-6,15,19-trimethyl-2-[(1E,3E)-penta-1,3-dienyl]hexacyclo[10.7.1.03,18.04,9.09,13.013,18]icosa-6,12(20),15-triene-5,8,11,14,17-pentone.

Molecular Properties

Compound Name(1S,2R,3S,4S,9S,13S,18R,19S)-2,7,16-trihydroxy-6,15,19-trimethyl-2-[(1E,3E)-penta-1,3-dienyl]hexacyclo[10.7.1.03,18.04,9.09,13.013,18]icosa-6,12(20),15-triene-5,8,11,14,17-pentone
PubChem CID134958846
Molecular FormulaC28H26O8
Molecular Weight490.51 g/mol
Exact Mass490.16
IUPAC Name(1S,2R,3S,4S,9S,13S,18R,19S)-2,7,16-trihydroxy-6,15,19-trimethyl-2-[(1E,3E)-penta-1,3-dienyl]hexacyclo[10.7.1.03,18.04,9.09,13.013,18]icosa-6,12(20),15-triene-5,8,11,14,17-pentone
SMILESC/C=C/C=C/[C@]1(O)[C@H]2[C@@H]3C(=O)C(C)=C(O)C(=O)[C@@]34CC(=O)C3=C[C@H]1[C@H](C)[C@@]21C(=O)C(O)=C(C)C(=O)[C@]314
InChIInChI=1S/C28H26O8/c1-5-6-7-8-26(36)14-9-15-16(29)10-25-17(18(30)11(2)19(31)23(25)34)21(26)27(13(14)4)24(35)20(32)12(3)22(33)28(15,25)27/h5-9,13-14,17,21,31-32,36H,10H2,1-4H3/b6-5+,8-7+/t13-,14-,17-,21+,25+,26+,27-,28-/m0/s1
InChIKeyQKNJDMWFQJHKLS-FKLZHYLLSA-N
XLogP2.20
TPSA146.04 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.51
LogP ≤ 52.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (1S,2R,3S,4S,9S,13S,18R,19S)-2,7,16-trihydroxy-6,15,19-trimethyl-2-[(1E,3E)-penta-1,3-dienyl]hexacyclo[10.7.1.03,18.04,9.09,13.013,18]icosa-6,12(20),15-triene-5,8,11,14,17-pentone with MolForge

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Related Compounds

Homodimericin A
CID 139588660
2,7,16-trihydroxy-6,15,19-trimethyl-2-[(1E,3E)-penta-1,3-dienyl]hexacyclo[10.7.1.03,18.04,9.09,13.013,18]icosa-6,12(20),15-triene-5,8,11,14,17-pentone
CID 134827957
(1R,2R,3S,4S,9S,13S,18R,19S)-2-hydroxy-7,16-dimethoxy-6,15,19-trimethyl-2-[(1E,3E)-penta-1,3-dienyl]hexacyclo[10.7.1.03,18.04,9.09,13.013,18]icosa-6,12(20),15-triene-5,8,11,14,17-pentone
CID 135034659
(1R,2S,3S,8S,11R,12S,17S)-2-[(2E,4E)-hexa-2,4-dienoyl]-6,15-dihydroxy-5,14,17-trimethylpentacyclo[9.5.3.01,12.03,8.08,12]nonadeca-5,14,18-triene-4,7,10,13,16-pentone
CID 135035070
(2R,3S,4S,9S,18R,19S)-2,7,16-trihydroxy-6,15,19-trimethyl-2-[(1E,3E)-penta-1,3-dienyl]hexacyclo[10.7.1.03,18.04,9.09,13.013,18]icosa-6,12(20),15-triene-5,8,11,14,17-pentone
CID 164666347
(2R,3S,4S,9S,13S,18R,19S)-2-hydroxy-7,16-dimethoxy-6,15,19-trimethyl-2-[(1E,3E)-penta-1,3-dienyl]hexacyclo[10.7.1.03,18.04,9.09,13.013,18]icosa-6,12(20),15-triene-5,8,11,14,17-pentone
CID 164666348
(1R,2R,4S,9S,13S,18R)-2-hydroxy-7,16-dimethoxy-6,15,19-trimethyl-2-[(1E,3E)-penta-1,3-dienyl]hexacyclo[10.7.1.03,18.04,9.09,13.013,18]icosa-6,12(20),15-triene-5,8,11,14,17-pentone
CID 164668980
(1R,2R,4S,9S,13S,18R)-2,7,16-trihydroxy-6,15,19-trimethyl-2-[(1E,3E)-penta-1,3-dienyl]hexacyclo[10.7.1.03,18.04,9.09,13.013,18]icosa-6,12(20),15-triene-5,8,11,14,17-pentone
CID 164668981
2,7,16-Trihydroxy-6,15,19-trimethyl-2-penta-1,3-dienylhexacyclo[10.7.1.03,18.04,9.09,13.013,18]icosa-6,12(20),15-triene-5,8,11,14,17-pentone
CID 163044466
(1R,2S,3S,4S,9S,13S,18R,19S)-2,7,16-trihydroxy-6,15,19-trimethyl-2-[(1E,3E)-penta-1,3-dienyl]hexacyclo[10.7.1.03,18.04,9.09,13.013,18]icosa-6,12(20),15-triene-5,8,11,14,17-pentone
CID 163044467
(2R,3S,4S,9S,13R,18R,19S)-3-[(2E,4E)-hexa-2,4-dienoyl]-2,7,16-trihydroxy-6,15,19-trimethyl-2-[(2E)-penta-2,4-dienyl]hexacyclo[10.7.1.03,18.04,9.09,13.013,18]icosa-6,12(20),15-triene-5,8,11,14,17-pentone
CID 177442414
(9S,13S)-2,7,16-trihydroxy-6,15,19-trimethyl-2-[(1E,3E)-penta-1,3-dienyl]hexacyclo[10.7.1.03,18.04,9.09,13.013,18]icosa-1(20),6,15-triene-5,8,11,14,17-pentone
CID 177504968

Frequently Asked Questions

What is the IUPAC name of (1S,2R,3S,4S,9S,13S,18R,19S)-2,7,16-trihydroxy-6,15,19-trimethyl-2-[(1E,3E)-penta-1,3-dienyl]hexacyclo[10.7.1.03,18.04,9.09,13.013,18]icosa-6,12(20),15-triene-5,8,11,14,17-pentone?
The IUPAC name of (1S,2R,3S,4S,9S,13S,18R,19S)-2,7,16-trihydroxy-6,15,19-trimethyl-2-[(1E,3E)-penta-1,3-dienyl]hexacyclo[10.7.1.03,18.04,9.09,13.013,18]icosa-6,12(20),15-triene-5,8,11,14,17-pentone (CID 134958846) is (1S,2R,3S,4S,9S,13S,18R,19S)-2,7,16-trihydroxy-6,15,19-trimethyl-2-[(1E,3E)-penta-1,3-dienyl]hexacyclo[10.7.1.03,18.04,9.09,13.013,18]icosa-6,12(20),15-triene-5,8,11,14,17-pentone.
What is the SMILES notation for (1S,2R,3S,4S,9S,13S,18R,19S)-2,7,16-trihydroxy-6,15,19-trimethyl-2-[(1E,3E)-penta-1,3-dienyl]hexacyclo[10.7.1.03,18.04,9.09,13.013,18]icosa-6,12(20),15-triene-5,8,11,14,17-pentone?
The canonical SMILES for (1S,2R,3S,4S,9S,13S,18R,19S)-2,7,16-trihydroxy-6,15,19-trimethyl-2-[(1E,3E)-penta-1,3-dienyl]hexacyclo[10.7.1.03,18.04,9.09,13.013,18]icosa-6,12(20),15-triene-5,8,11,14,17-pentone is C/C=C/C=C/[C@]1(O)[C@H]2[C@@H]3C(=O)C(C)=C(O)C(=O)[C@@]34CC(=O)C3=C[C@H]1[C@H](C)[C@@]21C(=O)C(O)=C(C)C(=O)[C@]314.
What is the InChIKey of (1S,2R,3S,4S,9S,13S,18R,19S)-2,7,16-trihydroxy-6,15,19-trimethyl-2-[(1E,3E)-penta-1,3-dienyl]hexacyclo[10.7.1.03,18.04,9.09,13.013,18]icosa-6,12(20),15-triene-5,8,11,14,17-pentone?
The InChIKey is QKNJDMWFQJHKLS-FKLZHYLLSA-N. The full InChI is InChI=1S/C28H26O8/c1-5-6-7-8-26(36)14-9-15-16(29)10-25-17(18(30)11(2)19(31)23(25)34)21(26)27(13(14)4)24(35)20(32)12(3)22(33)28(15,25)27/h5-9,13-14,17,21,31-32,36H,10H2,1-4H3/b6-5+,8-7+/t13-,14-,17-,21+,25+,26+,27-,28-/m0/s1.
What are the key properties of (1S,2R,3S,4S,9S,13S,18R,19S)-2,7,16-trihydroxy-6,15,19-trimethyl-2-[(1E,3E)-penta-1,3-dienyl]hexacyclo[10.7.1.03,18.04,9.09,13.013,18]icosa-6,12(20),15-triene-5,8,11,14,17-pentone?
(1S,2R,3S,4S,9S,13S,18R,19S)-2,7,16-trihydroxy-6,15,19-trimethyl-2-[(1E,3E)-penta-1,3-dienyl]hexacyclo[10.7.1.03,18.04,9.09,13.013,18]icosa-6,12(20),15-triene-5,8,11,14,17-pentone has a molecular weight of 490.51 g/mol, XLogP of 2.20, 2 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,3S,4S,9S,13S,18R,19S)-2,7,16-trihydroxy-6,15,19-trimethyl-2-[(1E,3E)-penta-1,3-dienyl]hexacyclo[10.7.1.03,18.04,9.09,13.013,18]icosa-6,12(20),15-triene-5,8,11,14,17-pentone is sourced from PubChem (CID 134958846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).