(1R,3R,7R,9R,10S,13R,14R,15S,16S,17S,18R,20R)-14,15,18-trihydroxy-9-(hydroxymethyl)-9,18,20-trimethyl-17-[(2S)-4-methyl-5-oxo-2H-furan-2-yl]-4,8,23-trioxahexacyclo[13.7.1.01,13.03,7.03,10.016,20]tricosane-5,19,21-trione

C29H36O12 — CID 46918830

IUPAC(1R,3R,7R,9R,10S,13R,14R,15S,16S,17S,18R,20R)-14,15,18-trihydroxy-9-(hydroxymethyl)-9,18,20-trimethyl-17-[(2S)-4-methyl-5-oxo-2H-furan-2-yl]-4,8,23-trioxahexacyclo[13.7.1.01,13.03,7.03,10.016,20]tricosane-5,19,21-trione
SMILESCC1=C[C@@H]([C@@H]2[C@H]3[C@](C)(C(=O)C[C@]45C[C@]67OC(=O)C[C@H]6O[C@@](C)(CO)[C@@H]7CC[C@@H]4[C@@H](O)[C@@]3(O)O5)C(=O)[C@]2(C)O)OC1=O
InChIInChI=1S/C29H36O12/c1-12-7-14(38-22(12)34)19-20-25(3,23(35)26(19,4)36)16(31)9-27-10-28-15(6-5-13(27)21(33)29(20,37)41-27)24(2,11-30)39-17(28)8-18(32)40-28/h7,13-15,17,19-21,30,33,36-37H,5-6,8-11H2,1-4H3/t13-,14+,15+,17-,19-,20+,21-,24+,25+,26-,27+,28-,29+/m1/s1
InChIKeyWCKMMTKBFVRBSL-OOMVBABASA-N
MW576.60 g/mol
LogP-0.53
Rot. Bonds2

About (1R,3R,7R,9R,10S,13R,14R,15S,16S,17S,18R,20R)-14,15,18-trihydroxy-9-(hydroxymethyl)-9,18,20-trimethyl-17-[(2S)-4-methyl-5-oxo-2H-furan-2-yl]-4,8,23-trioxahexacyclo[13.7.1.01,13.03,7.03,10.016,20]tricosane-5,19,21-trione

(1R,3R,7R,9R,10S,13R,14R,15S,16S,17S,18R,20R)-14,15,18-trihydroxy-9-(hydroxymethyl)-9,18,20-trimethyl-17-[(2S)-4-methyl-5-oxo-2H-furan-2-yl]-4,8,23-trioxahexacyclo[13.7.1.01,13.03,7.03,10.016,20]tricosane-5,19,21-trione (PubChem CID 46918830) has the molecular formula C29H36O12 and a molecular weight of 576.60 g/mol. Its IUPAC name is (1R,3R,7R,9R,10S,13R,14R,15S,16S,17S,18R,20R)-14,15,18-trihydroxy-9-(hydroxymethyl)-9,18,20-trimethyl-17-[(2S)-4-methyl-5-oxo-2H-furan-2-yl]-4,8,23-trioxahexacyclo[13.7.1.01,13.03,7.03,10.016,20]tricosane-5,19,21-trione.

Molecular Properties

Compound Name(1R,3R,7R,9R,10S,13R,14R,15S,16S,17S,18R,20R)-14,15,18-trihydroxy-9-(hydroxymethyl)-9,18,20-trimethyl-17-[(2S)-4-methyl-5-oxo-2H-furan-2-yl]-4,8,23-trioxahexacyclo[13.7.1.01,13.03,7.03,10.016,20]tricosane-5,19,21-trione
PubChem CID46918830
Molecular FormulaC29H36O12
Molecular Weight576.60 g/mol
Exact Mass576.22
IUPAC Name(1R,3R,7R,9R,10S,13R,14R,15S,16S,17S,18R,20R)-14,15,18-trihydroxy-9-(hydroxymethyl)-9,18,20-trimethyl-17-[(2S)-4-methyl-5-oxo-2H-furan-2-yl]-4,8,23-trioxahexacyclo[13.7.1.01,13.03,7.03,10.016,20]tricosane-5,19,21-trione
SMILESCC1=C[C@@H]([C@@H]2[C@H]3[C@](C)(C(=O)C[C@]45C[C@]67OC(=O)C[C@H]6O[C@@](C)(CO)[C@@H]7CC[C@@H]4[C@@H](O)[C@@]3(O)O5)C(=O)[C@]2(C)O)OC1=O
InChIInChI=1S/C29H36O12/c1-12-7-14(38-22(12)34)19-20-25(3,23(35)26(19,4)36)16(31)9-27-10-28-15(6-5-13(27)21(33)29(20,37)41-27)24(2,11-30)39-17(28)8-18(32)40-28/h7,13-15,17,19-21,30,33,36-37H,5-6,8-11H2,1-4H3/t13-,14+,15+,17-,19-,20+,21-,24+,25+,26-,27+,28-,29+/m1/s1
InChIKeyWCKMMTKBFVRBSL-OOMVBABASA-N
XLogP-0.53
TPSA186.12 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds2
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.60
LogP ≤ 5-0.53
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze (1R,3R,7R,9R,10S,13R,14R,15S,16S,17S,18R,20R)-14,15,18-trihydroxy-9-(hydroxymethyl)-9,18,20-trimethyl-17-[(2S)-4-methyl-5-oxo-2H-furan-2-yl]-4,8,23-trioxahexacyclo[13.7.1.01,13.03,7.03,10.016,20]tricosane-5,19,21-trione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,3R,7R,9R,10S,13R,14R,15S,16S,17S,18R,20R)-14,15,18-trihydroxy-9-(hydroxymethyl)-9,18,20-trimethyl-17-[(2S)-4-methyl-5-oxo-2H-furan-2-yl]-4,8,23-trioxahexacyclo[13.7.1.01,13.03,7.03,10.016,20]tricosane-5,19,21-trione?
The IUPAC name of (1R,3R,7R,9R,10S,13R,14R,15S,16S,17S,18R,20R)-14,15,18-trihydroxy-9-(hydroxymethyl)-9,18,20-trimethyl-17-[(2S)-4-methyl-5-oxo-2H-furan-2-yl]-4,8,23-trioxahexacyclo[13.7.1.01,13.03,7.03,10.016,20]tricosane-5,19,21-trione (CID 46918830) is (1R,3R,7R,9R,10S,13R,14R,15S,16S,17S,18R,20R)-14,15,18-trihydroxy-9-(hydroxymethyl)-9,18,20-trimethyl-17-[(2S)-4-methyl-5-oxo-2H-furan-2-yl]-4,8,23-trioxahexacyclo[13.7.1.01,13.03,7.03,10.016,20]tricosane-5,19,21-trione.
What is the SMILES notation for (1R,3R,7R,9R,10S,13R,14R,15S,16S,17S,18R,20R)-14,15,18-trihydroxy-9-(hydroxymethyl)-9,18,20-trimethyl-17-[(2S)-4-methyl-5-oxo-2H-furan-2-yl]-4,8,23-trioxahexacyclo[13.7.1.01,13.03,7.03,10.016,20]tricosane-5,19,21-trione?
The canonical SMILES for (1R,3R,7R,9R,10S,13R,14R,15S,16S,17S,18R,20R)-14,15,18-trihydroxy-9-(hydroxymethyl)-9,18,20-trimethyl-17-[(2S)-4-methyl-5-oxo-2H-furan-2-yl]-4,8,23-trioxahexacyclo[13.7.1.01,13.03,7.03,10.016,20]tricosane-5,19,21-trione is CC1=C[C@@H]([C@@H]2[C@H]3[C@](C)(C(=O)C[C@]45C[C@]67OC(=O)C[C@H]6O[C@@](C)(CO)[C@@H]7CC[C@@H]4[C@@H](O)[C@@]3(O)O5)C(=O)[C@]2(C)O)OC1=O.
What is the InChIKey of (1R,3R,7R,9R,10S,13R,14R,15S,16S,17S,18R,20R)-14,15,18-trihydroxy-9-(hydroxymethyl)-9,18,20-trimethyl-17-[(2S)-4-methyl-5-oxo-2H-furan-2-yl]-4,8,23-trioxahexacyclo[13.7.1.01,13.03,7.03,10.016,20]tricosane-5,19,21-trione?
The InChIKey is WCKMMTKBFVRBSL-OOMVBABASA-N. The full InChI is InChI=1S/C29H36O12/c1-12-7-14(38-22(12)34)19-20-25(3,23(35)26(19,4)36)16(31)9-27-10-28-15(6-5-13(27)21(33)29(20,37)41-27)24(2,11-30)39-17(28)8-18(32)40-28/h7,13-15,17,19-21,30,33,36-37H,5-6,8-11H2,1-4H3/t13-,14+,15+,17-,19-,20+,21-,24+,25+,26-,27+,28-,29+/m1/s1.
What are the key properties of (1R,3R,7R,9R,10S,13R,14R,15S,16S,17S,18R,20R)-14,15,18-trihydroxy-9-(hydroxymethyl)-9,18,20-trimethyl-17-[(2S)-4-methyl-5-oxo-2H-furan-2-yl]-4,8,23-trioxahexacyclo[13.7.1.01,13.03,7.03,10.016,20]tricosane-5,19,21-trione?
(1R,3R,7R,9R,10S,13R,14R,15S,16S,17S,18R,20R)-14,15,18-trihydroxy-9-(hydroxymethyl)-9,18,20-trimethyl-17-[(2S)-4-methyl-5-oxo-2H-furan-2-yl]-4,8,23-trioxahexacyclo[13.7.1.01,13.03,7.03,10.016,20]tricosane-5,19,21-trione has a molecular weight of 576.60 g/mol, XLogP of -0.53, 2 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3R,7R,9R,10S,13R,14R,15S,16S,17S,18R,20R)-14,15,18-trihydroxy-9-(hydroxymethyl)-9,18,20-trimethyl-17-[(2S)-4-methyl-5-oxo-2H-furan-2-yl]-4,8,23-trioxahexacyclo[13.7.1.01,13.03,7.03,10.016,20]tricosane-5,19,21-trione is sourced from PubChem (CID 46918830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).