(1R,5R,9S,10R,13R,14S,16S,19S,21S,23S,24S)-10,13-dimethyl-7-propan-2-yl-15,17,20,22-tetraoxaheptacyclo[12.10.0.02,21.05,13.06,10.016,24.019,23]tetracosa-2,6-diene-9,23,24-triol

C25H34O7 — CID 122177652

IUPAC(1R,5R,9S,10R,13R,14S,16S,19S,21S,23S,24S)-10,13-dimethyl-7-propan-2-yl-15,17,20,22-tetraoxaheptacyclo[12.10.0.02,21.05,13.06,10.016,24.019,23]tetracosa-2,6-diene-9,23,24-triol
SMILESCC(C)C1=C2[C@H]3CC=C4[C@H]5O[C@H]6CO[C@H]7O[C@@H]([C@@H]4[C@@]7(O)[C@@]6(O)O5)[C@]3(C)CC[C@@]2(C)[C@@H](O)C1
InChIInChI=1S/C25H34O7/c1-11(2)13-9-15(26)23(4)8-7-22(3)14(17(13)23)6-5-12-18-19(22)31-21-24(18,27)25(28)16(10-29-21)30-20(12)32-25/h5,11,14-16,18-21,26-28H,6-10H2,1-4H3/t14-,15+,16+,18-,19+,20+,21+,22-,23+,24+,25+/m1/s1
InChIKeyCWGULWSLLTUZPK-ULDPGSKJSA-N
MW446.54 g/mol
LogP2.00
Rot. Bonds1

About (1R,5R,9S,10R,13R,14S,16S,19S,21S,23S,24S)-10,13-dimethyl-7-propan-2-yl-15,17,20,22-tetraoxaheptacyclo[12.10.0.02,21.05,13.06,10.016,24.019,23]tetracosa-2,6-diene-9,23,24-triol

(1R,5R,9S,10R,13R,14S,16S,19S,21S,23S,24S)-10,13-dimethyl-7-propan-2-yl-15,17,20,22-tetraoxaheptacyclo[12.10.0.02,21.05,13.06,10.016,24.019,23]tetracosa-2,6-diene-9,23,24-triol (PubChem CID 122177652) has the molecular formula C25H34O7 and a molecular weight of 446.54 g/mol. Its IUPAC name is (1R,5R,9S,10R,13R,14S,16S,19S,21S,23S,24S)-10,13-dimethyl-7-propan-2-yl-15,17,20,22-tetraoxaheptacyclo[12.10.0.02,21.05,13.06,10.016,24.019,23]tetracosa-2,6-diene-9,23,24-triol.

Molecular Properties

Compound Name(1R,5R,9S,10R,13R,14S,16S,19S,21S,23S,24S)-10,13-dimethyl-7-propan-2-yl-15,17,20,22-tetraoxaheptacyclo[12.10.0.02,21.05,13.06,10.016,24.019,23]tetracosa-2,6-diene-9,23,24-triol
PubChem CID122177652
Molecular FormulaC25H34O7
Molecular Weight446.54 g/mol
Exact Mass446.23
IUPAC Name(1R,5R,9S,10R,13R,14S,16S,19S,21S,23S,24S)-10,13-dimethyl-7-propan-2-yl-15,17,20,22-tetraoxaheptacyclo[12.10.0.02,21.05,13.06,10.016,24.019,23]tetracosa-2,6-diene-9,23,24-triol
SMILESCC(C)C1=C2[C@H]3CC=C4[C@H]5O[C@H]6CO[C@H]7O[C@@H]([C@@H]4[C@@]7(O)[C@@]6(O)O5)[C@]3(C)CC[C@@]2(C)[C@@H](O)C1
InChIInChI=1S/C25H34O7/c1-11(2)13-9-15(26)23(4)8-7-22(3)14(17(13)23)6-5-12-18-19(22)31-21-24(18,27)25(28)16(10-29-21)30-20(12)32-25/h5,11,14-16,18-21,26-28H,6-10H2,1-4H3/t14-,15+,16+,18-,19+,20+,21+,22-,23+,24+,25+/m1/s1
InChIKeyCWGULWSLLTUZPK-ULDPGSKJSA-N
XLogP2.00
TPSA97.61 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.54
LogP ≤ 52.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (1R,5R,9S,10R,13R,14S,16S,19S,21S,23S,24S)-10,13-dimethyl-7-propan-2-yl-15,17,20,22-tetraoxaheptacyclo[12.10.0.02,21.05,13.06,10.016,24.019,23]tetracosa-2,6-diene-9,23,24-triol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,5R,9S,10R,13R,14S,16S,19S,21S,23S,24S)-10,13-dimethyl-7-propan-2-yl-15,17,20,22-tetraoxaheptacyclo[12.10.0.02,21.05,13.06,10.016,24.019,23]tetracosa-2,6-diene-9,23,24-triol?
The IUPAC name of (1R,5R,9S,10R,13R,14S,16S,19S,21S,23S,24S)-10,13-dimethyl-7-propan-2-yl-15,17,20,22-tetraoxaheptacyclo[12.10.0.02,21.05,13.06,10.016,24.019,23]tetracosa-2,6-diene-9,23,24-triol (CID 122177652) is (1R,5R,9S,10R,13R,14S,16S,19S,21S,23S,24S)-10,13-dimethyl-7-propan-2-yl-15,17,20,22-tetraoxaheptacyclo[12.10.0.02,21.05,13.06,10.016,24.019,23]tetracosa-2,6-diene-9,23,24-triol.
What is the SMILES notation for (1R,5R,9S,10R,13R,14S,16S,19S,21S,23S,24S)-10,13-dimethyl-7-propan-2-yl-15,17,20,22-tetraoxaheptacyclo[12.10.0.02,21.05,13.06,10.016,24.019,23]tetracosa-2,6-diene-9,23,24-triol?
The canonical SMILES for (1R,5R,9S,10R,13R,14S,16S,19S,21S,23S,24S)-10,13-dimethyl-7-propan-2-yl-15,17,20,22-tetraoxaheptacyclo[12.10.0.02,21.05,13.06,10.016,24.019,23]tetracosa-2,6-diene-9,23,24-triol is CC(C)C1=C2[C@H]3CC=C4[C@H]5O[C@H]6CO[C@H]7O[C@@H]([C@@H]4[C@@]7(O)[C@@]6(O)O5)[C@]3(C)CC[C@@]2(C)[C@@H](O)C1.
What is the InChIKey of (1R,5R,9S,10R,13R,14S,16S,19S,21S,23S,24S)-10,13-dimethyl-7-propan-2-yl-15,17,20,22-tetraoxaheptacyclo[12.10.0.02,21.05,13.06,10.016,24.019,23]tetracosa-2,6-diene-9,23,24-triol?
The InChIKey is CWGULWSLLTUZPK-ULDPGSKJSA-N. The full InChI is InChI=1S/C25H34O7/c1-11(2)13-9-15(26)23(4)8-7-22(3)14(17(13)23)6-5-12-18-19(22)31-21-24(18,27)25(28)16(10-29-21)30-20(12)32-25/h5,11,14-16,18-21,26-28H,6-10H2,1-4H3/t14-,15+,16+,18-,19+,20+,21+,22-,23+,24+,25+/m1/s1.
What are the key properties of (1R,5R,9S,10R,13R,14S,16S,19S,21S,23S,24S)-10,13-dimethyl-7-propan-2-yl-15,17,20,22-tetraoxaheptacyclo[12.10.0.02,21.05,13.06,10.016,24.019,23]tetracosa-2,6-diene-9,23,24-triol?
(1R,5R,9S,10R,13R,14S,16S,19S,21S,23S,24S)-10,13-dimethyl-7-propan-2-yl-15,17,20,22-tetraoxaheptacyclo[12.10.0.02,21.05,13.06,10.016,24.019,23]tetracosa-2,6-diene-9,23,24-triol has a molecular weight of 446.54 g/mol, XLogP of 2.00, 1 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5R,9S,10R,13R,14S,16S,19S,21S,23S,24S)-10,13-dimethyl-7-propan-2-yl-15,17,20,22-tetraoxaheptacyclo[12.10.0.02,21.05,13.06,10.016,24.019,23]tetracosa-2,6-diene-9,23,24-triol is sourced from PubChem (CID 122177652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).