(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

C28H26O8 — CID 135035070

IUPAC(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
SMILESC/C=C/C=C/C(=O)[C@H]1[C@@H]2C(=O)C(C)=C(O)C(=O)[C@@]23CC(=O)[C@@H]2C=C[C@H](C)[C@@]14C(=O)C(O)=C(C)C(=O)[C@]243
InChIInChI=1S/C28H26O8/c1-5-6-7-8-16(29)18-19-20(31)13(3)21(32)24(35)26(19)11-17(30)15-10-9-12(2)27(18)25(36)22(33)14(4)23(34)28(15,26)27/h5-10,12,15,18-19,32-33H,11H2,1-4H3/b6-5+,8-7+/t12-,15-,18-,19+,26+,27-,28-/m0/s1
InChIKeyIDZHUFLKWPARBE-REDGVJPFSA-N
MW490.51 g/mol
LogP2.66
Rot. Bonds3

About (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

(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 (PubChem CID 135035070) has the molecular formula C28H26O8 and a molecular weight of 490.51 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID135035070
Molecular FormulaC28H26O8
Molecular Weight490.51 g/mol
Exact Mass490.16
IUPAC Name(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
SMILESC/C=C/C=C/C(=O)[C@H]1[C@@H]2C(=O)C(C)=C(O)C(=O)[C@@]23CC(=O)[C@@H]2C=C[C@H](C)[C@@]14C(=O)C(O)=C(C)C(=O)[C@]243
InChIInChI=1S/C28H26O8/c1-5-6-7-8-16(29)18-19-20(31)13(3)21(32)24(35)26(19)11-17(30)15-10-9-12(2)27(18)25(36)22(33)14(4)23(34)28(15,26)27/h5-10,12,15,18-19,32-33H,11H2,1-4H3/b6-5+,8-7+/t12-,15-,18-,19+,26+,27-,28-/m0/s1
InChIKeyIDZHUFLKWPARBE-REDGVJPFSA-N
XLogP2.66
TPSA142.88 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.51
LogP ≤ 52.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (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 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,3R,3aR,6R,6aR,10aS)-8-hydroxy-3,6,9-trimethyl-1-(2-methylprop-1-enyl)-1,2,3,3a,6,6a-hexahydrocyclopenta[e]naphthalene-7,10-dione
CID 134879453
(1R,5R,8R,9R,11R,12S,14S)-3-hydroxy-1,5,9-trimethyl-14-prop-1-en-2-yltetracyclo[9.2.1.04,12.08,12]tetradeca-3,6-diene-2,13-dione
CID 134932462
(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
(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
(1R,2S,3S,8S,12S,17S)-2-[(2E,4E)-hexa-2,4-dienoyl]-6,15-dimethoxy-5,14,17-trimethylpentacyclo[9.5.3.01,12.03,8.08,12]nonadeca-5,11(19),14-triene-4,7,10,13,16-pentone
CID 164666349
(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
(10S,13S,14R,17S)-17-(2-hydroxyacetyl)-10,13-dimethyl-14,15,16,17-tetrahydro-12H-cyclopenta[a]phenanthrene-1,3,11-trione
CID 57073766
(10S,13S,14R,17S)-17-(2-hydroxyacetyl)-10,13,16-trimethyl-14,15,16,17-tetrahydro-12H-cyclopenta[a]phenanthrene-1,3,11-trione
CID 57127886
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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C/C=C/C=C/C(=O)[C@H]1[C@@H]2C(=O)C(C)=C(O)C(=O)[C@@]23CC(=O)[C@@H]2C=C[C@H](C)[C@@]14C(=O)C(O)=C(C)C(=O)[C@]243.
What is the InChIKey of (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?
The InChIKey is IDZHUFLKWPARBE-REDGVJPFSA-N. The full InChI is InChI=1S/C28H26O8/c1-5-6-7-8-16(29)18-19-20(31)13(3)21(32)24(35)26(19)11-17(30)15-10-9-12(2)27(18)25(36)22(33)14(4)23(34)28(15,26)27/h5-10,12,15,18-19,32-33H,11H2,1-4H3/b6-5+,8-7+/t12-,15-,18-,19+,26+,27-,28-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 490.51 g/mol, XLogP of 2.66, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 135035070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).