(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

C34H32O9 — CID 177442414

IUPAC(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
SMILESC=C/C=C/C[C@@]1(O)C2C=C3C(=O)C[C@]45C(=O)C(O)=C(C)C(=O)[C@@H]4[C@]1(C(=O)/C=C/C=C/C)[C@@]1(C(=O)C(O)=C(C)C(=O)[C@@]315)[C@H]2C
InChIInChI=1S/C34H32O9/c1-6-8-10-12-22(36)34-26-23(37)16(3)24(38)28(41)30(26)15-21(35)20-14-19(31(34,43)13-11-9-7-2)18(5)32(34)29(42)25(39)17(4)27(40)33(20,30)32/h6-12,14,18-19,26,38-39,43H,2,13,15H2,1,3-5H3/b8-6+,11-9+,12-10+/t18-,19?,26-,30+,31+,32+,33+,34-/m0/s1
InChIKeyPSTRTSUSQLABDR-BCDNVBNYSA-N
MW584.62 g/mol
LogP3.27
Rot. Bonds6

About (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

(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 (PubChem CID 177442414) has the molecular formula C34H32O9 and a molecular weight of 584.62 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID177442414
Molecular FormulaC34H32O9
Molecular Weight584.62 g/mol
Exact Mass584.20
IUPAC Name(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
SMILESC=C/C=C/C[C@@]1(O)C2C=C3C(=O)C[C@]45C(=O)C(O)=C(C)C(=O)[C@@H]4[C@]1(C(=O)/C=C/C=C/C)[C@@]1(C(=O)C(O)=C(C)C(=O)[C@@]315)[C@H]2C
InChIInChI=1S/C34H32O9/c1-6-8-10-12-22(36)34-26-23(37)16(3)24(38)28(41)30(26)15-21(35)20-14-19(31(34,43)13-11-9-7-2)18(5)32(34)29(42)25(39)17(4)27(40)33(20,30)32/h6-12,14,18-19,26,38-39,43H,2,13,15H2,1,3-5H3/b8-6+,11-9+,12-10+/t18-,19?,26-,30+,31+,32+,33+,34-/m0/s1
InChIKeyPSTRTSUSQLABDR-BCDNVBNYSA-N
XLogP3.27
TPSA163.11 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500584.62
LogP ≤ 53.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C=C/C=C/C[C@@]1(O)C2C=C3C(=O)C[C@]45C(=O)C(O)=C(C)C(=O)[C@@H]4[C@]1(C(=O)/C=C/C=C/C)[C@@]1(C(=O)C(O)=C(C)C(=O)[C@@]315)[C@H]2C.
What is the InChIKey of (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?
The InChIKey is PSTRTSUSQLABDR-BCDNVBNYSA-N. The full InChI is InChI=1S/C34H32O9/c1-6-8-10-12-22(36)34-26-23(37)16(3)24(38)28(41)30(26)15-21(35)20-14-19(31(34,43)13-11-9-7-2)18(5)32(34)29(42)25(39)17(4)27(40)33(20,30)32/h6-12,14,18-19,26,38-39,43H,2,13,15H2,1,3-5H3/b8-6+,11-9+,12-10+/t18-,19?,26-,30+,31+,32+,33+,34-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 584.62 g/mol, XLogP of 3.27, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 177442414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).