(1R,5R,9S,10R,13R,14S,16S,19S,21S,23R,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-9,19,23,24-tetrol

C25H34O8 — CID 122177651

IUPAC(1R,5R,9S,10R,13R,14S,16S,19S,21S,23R,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-9,19,23,24-tetrol
SMILESCC(C)C1=C2[C@H]3CC=C4[C@@H]5O[C@]6(O)[C@@]7(O)[C@@H](OC[C@]6(O)O5)O[C@@H]([C@@H]47)[C@]3(C)CC[C@@]2(C)[C@@H](O)C1
InChIInChI=1S/C25H34O8/c1-11(2)13-9-15(26)22(4)8-7-21(3)14(16(13)22)6-5-12-17-18(21)31-20-24(17,28)25(29)23(27,10-30-20)32-19(12)33-25/h5,11,14-15,17-20,26-29H,6-10H2,1-4H3/t14-,15+,17-,18+,19+,20+,21-,22+,23+,24+,25+/m1/s1
InChIKeyRNKARJGGAIFQEJ-SNGZXUQOSA-N
MW462.54 g/mol
LogP1.32
Rot. Bonds1

About (1R,5R,9S,10R,13R,14S,16S,19S,21S,23R,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-9,19,23,24-tetrol

(1R,5R,9S,10R,13R,14S,16S,19S,21S,23R,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-9,19,23,24-tetrol (PubChem CID 122177651) has the molecular formula C25H34O8 and a molecular weight of 462.54 g/mol. Its IUPAC name is (1R,5R,9S,10R,13R,14S,16S,19S,21S,23R,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-9,19,23,24-tetrol.

Molecular Properties

Compound Name(1R,5R,9S,10R,13R,14S,16S,19S,21S,23R,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-9,19,23,24-tetrol
PubChem CID122177651
Molecular FormulaC25H34O8
Molecular Weight462.54 g/mol
Exact Mass462.23
IUPAC Name(1R,5R,9S,10R,13R,14S,16S,19S,21S,23R,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-9,19,23,24-tetrol
SMILESCC(C)C1=C2[C@H]3CC=C4[C@@H]5O[C@]6(O)[C@@]7(O)[C@@H](OC[C@]6(O)O5)O[C@@H]([C@@H]47)[C@]3(C)CC[C@@]2(C)[C@@H](O)C1
InChIInChI=1S/C25H34O8/c1-11(2)13-9-15(26)22(4)8-7-21(3)14(16(13)22)6-5-12-17-18(21)31-20-24(17,28)25(29)23(27,10-30-20)32-19(12)33-25/h5,11,14-15,17-20,26-29H,6-10H2,1-4H3/t14-,15+,17-,18+,19+,20+,21-,22+,23+,24+,25+/m1/s1
InChIKeyRNKARJGGAIFQEJ-SNGZXUQOSA-N
XLogP1.32
TPSA117.84 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds1
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.54
LogP ≤ 51.32
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (1R,5R,9S,10R,13R,14S,16S,19S,21S,23R,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-9,19,23,24-tetrol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,5R,9S,10R,13R,14S,16S,19S,21S,23R,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-9,19,23,24-tetrol?
The IUPAC name of (1R,5R,9S,10R,13R,14S,16S,19S,21S,23R,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-9,19,23,24-tetrol (CID 122177651) is (1R,5R,9S,10R,13R,14S,16S,19S,21S,23R,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-9,19,23,24-tetrol.
What is the SMILES notation for (1R,5R,9S,10R,13R,14S,16S,19S,21S,23R,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-9,19,23,24-tetrol?
The canonical SMILES for (1R,5R,9S,10R,13R,14S,16S,19S,21S,23R,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-9,19,23,24-tetrol is CC(C)C1=C2[C@H]3CC=C4[C@@H]5O[C@]6(O)[C@@]7(O)[C@@H](OC[C@]6(O)O5)O[C@@H]([C@@H]47)[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,23R,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-9,19,23,24-tetrol?
The InChIKey is RNKARJGGAIFQEJ-SNGZXUQOSA-N. The full InChI is InChI=1S/C25H34O8/c1-11(2)13-9-15(26)22(4)8-7-21(3)14(16(13)22)6-5-12-17-18(21)31-20-24(17,28)25(29)23(27,10-30-20)32-19(12)33-25/h5,11,14-15,17-20,26-29H,6-10H2,1-4H3/t14-,15+,17-,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,23R,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-9,19,23,24-tetrol?
(1R,5R,9S,10R,13R,14S,16S,19S,21S,23R,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-9,19,23,24-tetrol has a molecular weight of 462.54 g/mol, XLogP of 1.32, 1 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5R,9S,10R,13R,14S,16S,19S,21S,23R,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-9,19,23,24-tetrol is sourced from PubChem (CID 122177651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).