(3R,4R,5E,7E,9R,11E,13R,14R,16R,17E,19R,20S)-20-[(E)-but-2-en-2-yl]-4,14,16-trihydroxy-3,5,9,11,13,17,19-heptamethyl-1-oxacycloicosa-5,7,11,17-tetraen-2-one

C30H48O5 — CID 170990039

IUPAC(3R,4R,5E,7E,9R,11E,13R,14R,16R,17E,19R,20S)-20-[(E)-but-2-en-2-yl]-4,14,16-trihydroxy-3,5,9,11,13,17,19-heptamethyl-1-oxacycloicosa-5,7,11,17-tetraen-2-one
SMILESC/C=C(\C)[C@H]1OC(=O)[C@H](C)[C@@H](O)/C(C)=C/C=C/[C@H](C)C/C(C)=C/[C@@H](C)[C@H](O)C[C@@H](O)/C(C)=C/[C@H]1C
InChIInChI=1S/C30H48O5/c1-10-20(4)29-24(8)16-23(7)27(32)17-26(31)22(6)15-19(3)14-18(2)12-11-13-21(5)28(33)25(9)30(34)35-29/h10-13,15-16,18,22,24-29,31-33H,14,17H2,1-9H3/b12-11+,19-15+,20-10+,21-13+,23-16+/t18-,22+,24+,25+,26+,27+,28-,29+/m0/s1
InChIKeyGNJRQPNRGTYFPA-GFZLUUDSSA-N
MW488.71 g/mol
LogP5.68
Rot. Bonds1

About (3R,4R,5E,7E,9R,11E,13R,14R,16R,17E,19R,20S)-20-[(E)-but-2-en-2-yl]-4,14,16-trihydroxy-3,5,9,11,13,17,19-heptamethyl-1-oxacycloicosa-5,7,11,17-tetraen-2-one

(3R,4R,5E,7E,9R,11E,13R,14R,16R,17E,19R,20S)-20-[(E)-but-2-en-2-yl]-4,14,16-trihydroxy-3,5,9,11,13,17,19-heptamethyl-1-oxacycloicosa-5,7,11,17-tetraen-2-one (PubChem CID 170990039) has the molecular formula C30H48O5 and a molecular weight of 488.71 g/mol. Its IUPAC name is (3R,4R,5E,7E,9R,11E,13R,14R,16R,17E,19R,20S)-20-[(E)-but-2-en-2-yl]-4,14,16-trihydroxy-3,5,9,11,13,17,19-heptamethyl-1-oxacycloicosa-5,7,11,17-tetraen-2-one.

Molecular Properties

Compound Name(3R,4R,5E,7E,9R,11E,13R,14R,16R,17E,19R,20S)-20-[(E)-but-2-en-2-yl]-4,14,16-trihydroxy-3,5,9,11,13,17,19-heptamethyl-1-oxacycloicosa-5,7,11,17-tetraen-2-one
PubChem CID170990039
Molecular FormulaC30H48O5
Molecular Weight488.71 g/mol
Exact Mass488.35
IUPAC Name(3R,4R,5E,7E,9R,11E,13R,14R,16R,17E,19R,20S)-20-[(E)-but-2-en-2-yl]-4,14,16-trihydroxy-3,5,9,11,13,17,19-heptamethyl-1-oxacycloicosa-5,7,11,17-tetraen-2-one
SMILESC/C=C(\C)[C@H]1OC(=O)[C@H](C)[C@@H](O)/C(C)=C/C=C/[C@H](C)C/C(C)=C/[C@@H](C)[C@H](O)C[C@@H](O)/C(C)=C/[C@H]1C
InChIInChI=1S/C30H48O5/c1-10-20(4)29-24(8)16-23(7)27(32)17-26(31)22(6)15-19(3)14-18(2)12-11-13-21(5)28(33)25(9)30(34)35-29/h10-13,15-16,18,22,24-29,31-33H,14,17H2,1-9H3/b12-11+,19-15+,20-10+,21-13+,23-16+/t18-,22+,24+,25+,26+,27+,28-,29+/m0/s1
InChIKeyGNJRQPNRGTYFPA-GFZLUUDSSA-N
XLogP5.68
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.71
LogP ≤ 55.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (3R,4R,5E,7E,9R,11E,13R,14R,16R,17E,19R,20S)-20-[(E)-but-2-en-2-yl]-4,14,16-trihydroxy-3,5,9,11,13,17,19-heptamethyl-1-oxacycloicosa-5,7,11,17-tetraen-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R,4R,5E,7E,9R,11E,13R,14R,16R,17E,19R,20S)-20-[(E)-but-2-en-2-yl]-4,14,16-trihydroxy-3,5,9,11,13,17,19-heptamethyl-1-oxacycloicosa-5,7,11,17-tetraen-2-one?
The IUPAC name of (3R,4R,5E,7E,9R,11E,13R,14R,16R,17E,19R,20S)-20-[(E)-but-2-en-2-yl]-4,14,16-trihydroxy-3,5,9,11,13,17,19-heptamethyl-1-oxacycloicosa-5,7,11,17-tetraen-2-one (CID 170990039) is (3R,4R,5E,7E,9R,11E,13R,14R,16R,17E,19R,20S)-20-[(E)-but-2-en-2-yl]-4,14,16-trihydroxy-3,5,9,11,13,17,19-heptamethyl-1-oxacycloicosa-5,7,11,17-tetraen-2-one.
What is the SMILES notation for (3R,4R,5E,7E,9R,11E,13R,14R,16R,17E,19R,20S)-20-[(E)-but-2-en-2-yl]-4,14,16-trihydroxy-3,5,9,11,13,17,19-heptamethyl-1-oxacycloicosa-5,7,11,17-tetraen-2-one?
The canonical SMILES for (3R,4R,5E,7E,9R,11E,13R,14R,16R,17E,19R,20S)-20-[(E)-but-2-en-2-yl]-4,14,16-trihydroxy-3,5,9,11,13,17,19-heptamethyl-1-oxacycloicosa-5,7,11,17-tetraen-2-one is C/C=C(\C)[C@H]1OC(=O)[C@H](C)[C@@H](O)/C(C)=C/C=C/[C@H](C)C/C(C)=C/[C@@H](C)[C@H](O)C[C@@H](O)/C(C)=C/[C@H]1C.
What is the InChIKey of (3R,4R,5E,7E,9R,11E,13R,14R,16R,17E,19R,20S)-20-[(E)-but-2-en-2-yl]-4,14,16-trihydroxy-3,5,9,11,13,17,19-heptamethyl-1-oxacycloicosa-5,7,11,17-tetraen-2-one?
The InChIKey is GNJRQPNRGTYFPA-GFZLUUDSSA-N. The full InChI is InChI=1S/C30H48O5/c1-10-20(4)29-24(8)16-23(7)27(32)17-26(31)22(6)15-19(3)14-18(2)12-11-13-21(5)28(33)25(9)30(34)35-29/h10-13,15-16,18,22,24-29,31-33H,14,17H2,1-9H3/b12-11+,19-15+,20-10+,21-13+,23-16+/t18-,22+,24+,25+,26+,27+,28-,29+/m0/s1.
What are the key properties of (3R,4R,5E,7E,9R,11E,13R,14R,16R,17E,19R,20S)-20-[(E)-but-2-en-2-yl]-4,14,16-trihydroxy-3,5,9,11,13,17,19-heptamethyl-1-oxacycloicosa-5,7,11,17-tetraen-2-one?
(3R,4R,5E,7E,9R,11E,13R,14R,16R,17E,19R,20S)-20-[(E)-but-2-en-2-yl]-4,14,16-trihydroxy-3,5,9,11,13,17,19-heptamethyl-1-oxacycloicosa-5,7,11,17-tetraen-2-one has a molecular weight of 488.71 g/mol, XLogP of 5.68, 1 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R,5E,7E,9R,11E,13R,14R,16R,17E,19R,20S)-20-[(E)-but-2-en-2-yl]-4,14,16-trihydroxy-3,5,9,11,13,17,19-heptamethyl-1-oxacycloicosa-5,7,11,17-tetraen-2-one is sourced from PubChem (CID 170990039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).