(1S,2R,4R,5R,10S,11R,13S,14R,15R,18S)-14-hydroxy-10,15-dimethyl-5-[(1S)-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]-3,6,12,17-tetraoxahexacyclo[8.7.1.02,4.04,9.011,13.015,18]octadec-8-ene-7,16-dione

C24H30O13 — CID 162934717

About (1S,2R,4R,5R,10S,11R,13S,14R,15R,18S)-14-hydroxy-10,15-dimethyl-5-[(1S)-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]-3,6,12,17-tetraoxahexacyclo[8.7.1.02,4.04,9.011,13.015,18]octadec-8-ene-7,16-dione

(1S,2R,4R,5R,10S,11R,13S,14R,15R,18S)-14-hydroxy-10,15-dimethyl-5-[(1S)-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]-3,6,12,17-tetraoxahexacyclo[8.7.1.02,4.04,9.011,13.015,18]octadec-8-ene-7,16-dione (PubChem CID 162934717) has the molecular formula C24H30O13 and a molecular weight of 526.49 g/mol. Its IUPAC name is (1S,2R,4R,5R,10S,11R,13S,14R,15R,18S)-14-hydroxy-10,15-dimethyl-5-[(1S)-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]-3,6,12,17-tetraoxahexacyclo[8.7.1.02,4.04,9.011,13.015,18]octadec-8-ene-7,16-dione.

Molecular Properties

• Compound Name: (1S,2R,4R,5R,10S,11R,13S,14R,15R,18S)-14-hydroxy-10,15-dimethyl-5-[(1S)-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]-3,6,12,17-tetraoxahexacyclo[8.7.1.02,4.04,9.011,13.015,18]octadec-8-ene-7,16-dione
• PubChem CID: 162934717
• Molecular Formula: C24H30O13
• Molecular Weight: 526.49 g/mol
• Exact Mass: 526.17
• IUPAC Name: (1S,2R,4R,5R,10S,11R,13S,14R,15R,18S)-14-hydroxy-10,15-dimethyl-5-[(1S)-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]-3,6,12,17-tetraoxahexacyclo[8.7.1.02,4.04,9.011,13.015,18]octadec-8-ene-7,16-dione
• SMILES: C[C@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H]1OC(=O)C=C2[C@]3(C)[C@@H]4[C@H](OC(=O)[C@@]4(C)[C@@H](O)[C@@H]4O[C@@H]43)[C@H]3O[C@]231
• InChI: InChI=1S/C24H30O13/c1-6(32-20-12(29)11(28)10(27)7(5-25)33-20)17-24-8(4-9(26)34-17)22(2)15-13(19(24)37-24)36-21(31)23(15,3)16(30)14-18(22)35-14/h4,6-7,10-20,25,27-30H,5H2,1-3H3/t6-,7+,10+,11-,12+,13-,14-,15-,16-,17+,18-,19+,20+,22+,23+,24-/m0/s1
• InChIKey: QGWDZDZECYBAPW-LUVKKGORSA-N
• XLogP: -3.11
• TPSA: 197.27 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 13
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	526.49
LogP ≤ 5	-3.11
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1S,2R,4R,5R,10S,11R,13S,14R,15R,18S)-14-hydroxy-10,15-dimethyl-5-[(1S)-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]-3,6,12,17-tetraoxahexacyclo[8.7.1.02,4.04,9.011,13.015,18]octadec-8-ene-7,16-dione?

The IUPAC name of (1S,2R,4R,5R,10S,11R,13S,14R,15R,18S)-14-hydroxy-10,15-dimethyl-5-[(1S)-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]-3,6,12,17-tetraoxahexacyclo[8.7.1.02,4.04,9.011,13.015,18]octadec-8-ene-7,16-dione (CID 162934717) is (1S,2R,4R,5R,10S,11R,13S,14R,15R,18S)-14-hydroxy-10,15-dimethyl-5-[(1S)-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]-3,6,12,17-tetraoxahexacyclo[8.7.1.02,4.04,9.011,13.015,18]octadec-8-ene-7,16-dione.

What is the SMILES notation for (1S,2R,4R,5R,10S,11R,13S,14R,15R,18S)-14-hydroxy-10,15-dimethyl-5-[(1S)-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]-3,6,12,17-tetraoxahexacyclo[8.7.1.02,4.04,9.011,13.015,18]octadec-8-ene-7,16-dione?

The canonical SMILES for (1S,2R,4R,5R,10S,11R,13S,14R,15R,18S)-14-hydroxy-10,15-dimethyl-5-[(1S)-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]-3,6,12,17-tetraoxahexacyclo[8.7.1.02,4.04,9.011,13.015,18]octadec-8-ene-7,16-dione is C[C@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H]1OC(=O)C=C2[C@]3(C)[C@@H]4[C@H](OC(=O)[C@@]4(C)[C@@H](O)[C@@H]4O[C@@H]43)[C@H]3O[C@]231.

What is the InChIKey of (1S,2R,4R,5R,10S,11R,13S,14R,15R,18S)-14-hydroxy-10,15-dimethyl-5-[(1S)-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]-3,6,12,17-tetraoxahexacyclo[8.7.1.02,4.04,9.011,13.015,18]octadec-8-ene-7,16-dione?

The InChIKey is QGWDZDZECYBAPW-LUVKKGORSA-N. The full InChI is InChI=1S/C24H30O13/c1-6(32-20-12(29)11(28)10(27)7(5-25)33-20)17-24-8(4-9(26)34-17)22(2)15-13(19(24)37-24)36-21(31)23(15,3)16(30)14-18(22)35-14/h4,6-7,10-20,25,27-30H,5H2,1-3H3/t6-,7+,10+,11-,12+,13-,14-,15-,16-,17+,18-,19+,20+,22+,23+,24-/m0/s1.

What are the key properties of (1S,2R,4R,5R,10S,11R,13S,14R,15R,18S)-14-hydroxy-10,15-dimethyl-5-[(1S)-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]-3,6,12,17-tetraoxahexacyclo[8.7.1.02,4.04,9.011,13.015,18]octadec-8-ene-7,16-dione?

(1S,2R,4R,5R,10S,11R,13S,14R,15R,18S)-14-hydroxy-10,15-dimethyl-5-[(1S)-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]-3,6,12,17-tetraoxahexacyclo[8.7.1.02,4.04,9.011,13.015,18]octadec-8-ene-7,16-dione has a molecular weight of 526.49 g/mol, XLogP of -3.11, 4 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,2R,4R,5R,10S,11R,13S,14R,15R,18S)-14-hydroxy-10,15-dimethyl-5-[(1S)-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]-3,6,12,17-tetraoxahexacyclo[8.7.1.02,4.04,9.011,13.015,18]octadec-8-ene-7,16-dione is sourced from PubChem (CID 162934717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).