(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

C30H30O8 — CID 164666348

IUPAC(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
SMILESC/C=C/C=C/[C@@]1(O)C2C=C3C(=O)C[C@]45C(=O)C(OC)=C(C)C(=O)[C@H]4[C@H]1[C@]1(C(=O)C(OC)=C(C)C(=O)[C@]315)[C@H]2C
InChIInChI=1S/C30H30O8/c1-7-8-9-10-28(36)16-11-17-18(31)12-27-19(20(32)13(2)21(37-5)25(27)34)23(28)29(15(16)4)26(35)22(38-6)14(3)24(33)30(17,27)29/h7-11,15-16,19,23,36H,12H2,1-6H3/b8-7+,10-9+/t15-,16?,19-,23+,27+,28+,29-,30-/m0/s1
InChIKeyAKJZXFUZNHDJLF-UJPABMSWSA-N
MW518.56 g/mol
LogP2.38
Rot. Bonds4

About (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

(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 (PubChem CID 164666348) has the molecular formula C30H30O8 and a molecular weight of 518.56 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID164666348
Molecular FormulaC30H30O8
Molecular Weight518.56 g/mol
Exact Mass518.19
IUPAC Name(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
SMILESC/C=C/C=C/[C@@]1(O)C2C=C3C(=O)C[C@]45C(=O)C(OC)=C(C)C(=O)[C@H]4[C@H]1[C@]1(C(=O)C(OC)=C(C)C(=O)[C@]315)[C@H]2C
InChIInChI=1S/C30H30O8/c1-7-8-9-10-28(36)16-11-17-18(31)12-27-19(20(32)13(2)21(37-5)25(27)34)23(28)29(15(16)4)26(35)22(38-6)14(3)24(33)30(17,27)29/h7-11,15-16,19,23,36H,12H2,1-6H3/b8-7+,10-9+/t15-,16?,19-,23+,27+,28+,29-,30-/m0/s1
InChIKeyAKJZXFUZNHDJLF-UJPABMSWSA-N
XLogP2.38
TPSA124.04 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.56
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C/C=C/C=C/[C@@]1(O)C2C=C3C(=O)C[C@]45C(=O)C(OC)=C(C)C(=O)[C@H]4[C@H]1[C@]1(C(=O)C(OC)=C(C)C(=O)[C@]315)[C@H]2C.
What is the InChIKey of (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?
The InChIKey is AKJZXFUZNHDJLF-UJPABMSWSA-N. The full InChI is InChI=1S/C30H30O8/c1-7-8-9-10-28(36)16-11-17-18(31)12-27-19(20(32)13(2)21(37-5)25(27)34)23(28)29(15(16)4)26(35)22(38-6)14(3)24(33)30(17,27)29/h7-11,15-16,19,23,36H,12H2,1-6H3/b8-7+,10-9+/t15-,16?,19-,23+,27+,28+,29-,30-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 518.56 g/mol, XLogP of 2.38, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 164666348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).