(1R,2S,5R,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]tetracos-6-ene-19,23,24-triol

C25H36O7 — CID 155569098

IUPAC(1R,2S,5R,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]tetracos-6-ene-19,23,24-triol
SMILESCC(C)C1=C2[C@H]3CC[C@@H]4[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)CC1
InChIInChI=1S/C25H36O7/c1-12(2)13-7-8-21(3)9-10-22(4)15(16(13)21)6-5-14-17-18(22)30-20-24(17,27)25(28)23(26,11-29-20)31-19(14)32-25/h12,14-15,17-20,26-28H,5-11H2,1-4H3/t14-,15+,17+,18-,19-,20-,21+,22+,23-,24-,25-/m0/s1
InChIKeyFQOAVARCJFYMTA-BGMCZZGGSA-N
MW448.56 g/mol
LogP2.43
Rot. Bonds1

About (1R,2S,5R,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]tetracos-6-ene-19,23,24-triol

(1R,2S,5R,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]tetracos-6-ene-19,23,24-triol (PubChem CID 155569098) has the molecular formula C25H36O7 and a molecular weight of 448.56 g/mol. Its IUPAC name is (1R,2S,5R,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]tetracos-6-ene-19,23,24-triol.

Molecular Properties

Compound Name(1R,2S,5R,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]tetracos-6-ene-19,23,24-triol
PubChem CID155569098
Molecular FormulaC25H36O7
Molecular Weight448.56 g/mol
Exact Mass448.25
IUPAC Name(1R,2S,5R,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]tetracos-6-ene-19,23,24-triol
SMILESCC(C)C1=C2[C@H]3CC[C@@H]4[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)CC1
InChIInChI=1S/C25H36O7/c1-12(2)13-7-8-21(3)9-10-22(4)15(16(13)21)6-5-14-17-18(22)30-20-24(17,27)25(28)23(26,11-29-20)31-19(14)32-25/h12,14-15,17-20,26-28H,5-11H2,1-4H3/t14-,15+,17+,18-,19-,20-,21+,22+,23-,24-,25-/m0/s1
InChIKeyFQOAVARCJFYMTA-BGMCZZGGSA-N
XLogP2.43
TPSA97.61 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.56
LogP ≤ 52.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (1R,2S,5R,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]tetracos-6-ene-19,23,24-triol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,2S,5R,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]tetracos-6-ene-19,23,24-triol?
The IUPAC name of (1R,2S,5R,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]tetracos-6-ene-19,23,24-triol (CID 155569098) is (1R,2S,5R,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]tetracos-6-ene-19,23,24-triol.
What is the SMILES notation for (1R,2S,5R,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]tetracos-6-ene-19,23,24-triol?
The canonical SMILES for (1R,2S,5R,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]tetracos-6-ene-19,23,24-triol is CC(C)C1=C2[C@H]3CC[C@@H]4[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)CC1.
What is the InChIKey of (1R,2S,5R,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]tetracos-6-ene-19,23,24-triol?
The InChIKey is FQOAVARCJFYMTA-BGMCZZGGSA-N. The full InChI is InChI=1S/C25H36O7/c1-12(2)13-7-8-21(3)9-10-22(4)15(16(13)21)6-5-14-17-18(22)30-20-24(17,27)25(28)23(26,11-29-20)31-19(14)32-25/h12,14-15,17-20,26-28H,5-11H2,1-4H3/t14-,15+,17+,18-,19-,20-,21+,22+,23-,24-,25-/m0/s1.
What are the key properties of (1R,2S,5R,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]tetracos-6-ene-19,23,24-triol?
(1R,2S,5R,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]tetracos-6-ene-19,23,24-triol has a molecular weight of 448.56 g/mol, XLogP of 2.43, 1 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,5R,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]tetracos-6-ene-19,23,24-triol is sourced from PubChem (CID 155569098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).