(1R,21S,22S,24S)-3,18,22,24-tetrahydroxy-7,14,19-trimethoxy-22,24-dimethylheptacyclo[19.2.1.01,10.04,9.08,13.011,20.012,17]tetracosa-3,6,8(13),9,11(20),12(17),14,18-octaene-5,16-dione

C29H26O9 — CID 156580810

IUPAC(1R,21S,22S,24S)-3,18,22,24-tetrahydroxy-7,14,19-trimethoxy-22,24-dimethylheptacyclo[19.2.1.01,10.04,9.08,13.011,20.012,17]tetracosa-3,6,8(13),9,11(20),12(17),14,18-octaene-5,16-dione
SMILESCOc1c2c3c4c5c(c(=O)cc(OC)c5c5c(OC)cc(=O)c(c1O)c35)=C(O)C[C@]41C[C@](C)(O)[C@H]2[C@]1(C)O
InChIInChI=1S/C29H26O9/c1-27(34)9-29-8-12(32)15-10(30)6-14(37-4)18-17-13(36-3)7-11(31)16-19(17)21(23(29)20(15)18)22(25(38-5)24(16)33)26(27)28(29,2)35/h6-7,26,32-35H,8-9H2,1-5H3/t26-,27-,28-,29-/m0/s1
InChIKeyOPQIHJUOAUBODM-DZUOILHNSA-N
MW518.52 g/mol
LogP2.07
Rot. Bonds3

About (1R,21S,22S,24S)-3,18,22,24-tetrahydroxy-7,14,19-trimethoxy-22,24-dimethylheptacyclo[19.2.1.01,10.04,9.08,13.011,20.012,17]tetracosa-3,6,8(13),9,11(20),12(17),14,18-octaene-5,16-dione

(1R,21S,22S,24S)-3,18,22,24-tetrahydroxy-7,14,19-trimethoxy-22,24-dimethylheptacyclo[19.2.1.01,10.04,9.08,13.011,20.012,17]tetracosa-3,6,8(13),9,11(20),12(17),14,18-octaene-5,16-dione (PubChem CID 156580810) has the molecular formula C29H26O9 and a molecular weight of 518.52 g/mol. Its IUPAC name is (1R,21S,22S,24S)-3,18,22,24-tetrahydroxy-7,14,19-trimethoxy-22,24-dimethylheptacyclo[19.2.1.01,10.04,9.08,13.011,20.012,17]tetracosa-3,6,8(13),9,11(20),12(17),14,18-octaene-5,16-dione.

Molecular Properties

Compound Name(1R,21S,22S,24S)-3,18,22,24-tetrahydroxy-7,14,19-trimethoxy-22,24-dimethylheptacyclo[19.2.1.01,10.04,9.08,13.011,20.012,17]tetracosa-3,6,8(13),9,11(20),12(17),14,18-octaene-5,16-dione
PubChem CID156580810
Molecular FormulaC29H26O9
Molecular Weight518.52 g/mol
Exact Mass518.16
IUPAC Name(1R,21S,22S,24S)-3,18,22,24-tetrahydroxy-7,14,19-trimethoxy-22,24-dimethylheptacyclo[19.2.1.01,10.04,9.08,13.011,20.012,17]tetracosa-3,6,8(13),9,11(20),12(17),14,18-octaene-5,16-dione
SMILESCOc1c2c3c4c5c(c(=O)cc(OC)c5c5c(OC)cc(=O)c(c1O)c35)=C(O)C[C@]41C[C@](C)(O)[C@H]2[C@]1(C)O
InChIInChI=1S/C29H26O9/c1-27(34)9-29-8-12(32)15-10(30)6-14(37-4)18-17-13(36-3)7-11(31)16-19(17)21(23(29)20(15)18)22(25(38-5)24(16)33)26(27)28(29,2)35/h6-7,26,32-35H,8-9H2,1-5H3/t26-,27-,28-,29-/m0/s1
InChIKeyOPQIHJUOAUBODM-DZUOILHNSA-N
XLogP2.07
TPSA142.75 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.52
LogP ≤ 52.07
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze (1R,21S,22S,24S)-3,18,22,24-tetrahydroxy-7,14,19-trimethoxy-22,24-dimethylheptacyclo[19.2.1.01,10.04,9.08,13.011,20.012,17]tetracosa-3,6,8(13),9,11(20),12(17),14,18-octaene-5,16-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,21S,22S,24S)-3,18,22,24-tetrahydroxy-7,14,19-trimethoxy-22,24-dimethylheptacyclo[19.2.1.01,10.04,9.08,13.011,20.012,17]tetracosa-3,6,8(13),9,11(20),12(17),14,18-octaene-5,16-dione?
The IUPAC name of (1R,21S,22S,24S)-3,18,22,24-tetrahydroxy-7,14,19-trimethoxy-22,24-dimethylheptacyclo[19.2.1.01,10.04,9.08,13.011,20.012,17]tetracosa-3,6,8(13),9,11(20),12(17),14,18-octaene-5,16-dione (CID 156580810) is (1R,21S,22S,24S)-3,18,22,24-tetrahydroxy-7,14,19-trimethoxy-22,24-dimethylheptacyclo[19.2.1.01,10.04,9.08,13.011,20.012,17]tetracosa-3,6,8(13),9,11(20),12(17),14,18-octaene-5,16-dione.
What is the SMILES notation for (1R,21S,22S,24S)-3,18,22,24-tetrahydroxy-7,14,19-trimethoxy-22,24-dimethylheptacyclo[19.2.1.01,10.04,9.08,13.011,20.012,17]tetracosa-3,6,8(13),9,11(20),12(17),14,18-octaene-5,16-dione?
The canonical SMILES for (1R,21S,22S,24S)-3,18,22,24-tetrahydroxy-7,14,19-trimethoxy-22,24-dimethylheptacyclo[19.2.1.01,10.04,9.08,13.011,20.012,17]tetracosa-3,6,8(13),9,11(20),12(17),14,18-octaene-5,16-dione is COc1c2c3c4c5c(c(=O)cc(OC)c5c5c(OC)cc(=O)c(c1O)c35)=C(O)C[C@]41C[C@](C)(O)[C@H]2[C@]1(C)O.
What is the InChIKey of (1R,21S,22S,24S)-3,18,22,24-tetrahydroxy-7,14,19-trimethoxy-22,24-dimethylheptacyclo[19.2.1.01,10.04,9.08,13.011,20.012,17]tetracosa-3,6,8(13),9,11(20),12(17),14,18-octaene-5,16-dione?
The InChIKey is OPQIHJUOAUBODM-DZUOILHNSA-N. The full InChI is InChI=1S/C29H26O9/c1-27(34)9-29-8-12(32)15-10(30)6-14(37-4)18-17-13(36-3)7-11(31)16-19(17)21(23(29)20(15)18)22(25(38-5)24(16)33)26(27)28(29,2)35/h6-7,26,32-35H,8-9H2,1-5H3/t26-,27-,28-,29-/m0/s1.
What are the key properties of (1R,21S,22S,24S)-3,18,22,24-tetrahydroxy-7,14,19-trimethoxy-22,24-dimethylheptacyclo[19.2.1.01,10.04,9.08,13.011,20.012,17]tetracosa-3,6,8(13),9,11(20),12(17),14,18-octaene-5,16-dione?
(1R,21S,22S,24S)-3,18,22,24-tetrahydroxy-7,14,19-trimethoxy-22,24-dimethylheptacyclo[19.2.1.01,10.04,9.08,13.011,20.012,17]tetracosa-3,6,8(13),9,11(20),12(17),14,18-octaene-5,16-dione has a molecular weight of 518.52 g/mol, XLogP of 2.07, 3 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,21S,22S,24S)-3,18,22,24-tetrahydroxy-7,14,19-trimethoxy-22,24-dimethylheptacyclo[19.2.1.01,10.04,9.08,13.011,20.012,17]tetracosa-3,6,8(13),9,11(20),12(17),14,18-octaene-5,16-dione is sourced from PubChem (CID 156580810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).