(1S,3R,7R,10S,12R,13R,15S,16R,17R,18R,20S)-12,15,17,18-tetrahydroxy-9,9,18,20-tetramethyl-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-5,14,19-trione

C29H36O12 — CID 46918831

IUPAC(1S,3R,7R,10S,12R,13R,15S,16R,17R,18R,20S)-12,15,17,18-tetrahydroxy-9,9,18,20-tetramethyl-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-5,14,19-trione
SMILESCC1=C[C@@H]([C@]2(O)[C@H]3[C@](C)(CC[C@]45C[C@]67OC(=O)C[C@H]6OC(C)(C)[C@@H]7C[C@@H](O)[C@H]4C(=O)[C@@]3(O)O5)C(=O)[C@]2(C)O)OC1=O
InChIInChI=1S/C29H36O12/c1-12-8-16(38-20(12)33)28(36)21-24(4,22(34)25(28,5)35)6-7-26-11-27-14(23(2,3)39-15(27)10-17(31)40-27)9-13(30)18(26)19(32)29(21,37)41-26/h8,13-16,18,21,30,35-37H,6-7,9-11H2,1-5H3/t13-,14+,15-,16+,18+,21-,24+,25+,26+,27-,28+,29-/m1/s1
InChIKeyZQMIOJYHXMZMSW-VCRLAHENSA-N
MW576.60 g/mol
LogP-0.38
Rot. Bonds1

About (1S,3R,7R,10S,12R,13R,15S,16R,17R,18R,20S)-12,15,17,18-tetrahydroxy-9,9,18,20-tetramethyl-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-5,14,19-trione

(1S,3R,7R,10S,12R,13R,15S,16R,17R,18R,20S)-12,15,17,18-tetrahydroxy-9,9,18,20-tetramethyl-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-5,14,19-trione (PubChem CID 46918831) has the molecular formula C29H36O12 and a molecular weight of 576.60 g/mol. Its IUPAC name is (1S,3R,7R,10S,12R,13R,15S,16R,17R,18R,20S)-12,15,17,18-tetrahydroxy-9,9,18,20-tetramethyl-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-5,14,19-trione.

Molecular Properties

Compound Name(1S,3R,7R,10S,12R,13R,15S,16R,17R,18R,20S)-12,15,17,18-tetrahydroxy-9,9,18,20-tetramethyl-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-5,14,19-trione
PubChem CID46918831
Molecular FormulaC29H36O12
Molecular Weight576.60 g/mol
Exact Mass576.22
IUPAC Name(1S,3R,7R,10S,12R,13R,15S,16R,17R,18R,20S)-12,15,17,18-tetrahydroxy-9,9,18,20-tetramethyl-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-5,14,19-trione
SMILESCC1=C[C@@H]([C@]2(O)[C@H]3[C@](C)(CC[C@]45C[C@]67OC(=O)C[C@H]6OC(C)(C)[C@@H]7C[C@@H](O)[C@H]4C(=O)[C@@]3(O)O5)C(=O)[C@]2(C)O)OC1=O
InChIInChI=1S/C29H36O12/c1-12-8-16(38-20(12)33)28(36)21-24(4,22(34)25(28,5)35)6-7-26-11-27-14(23(2,3)39-15(27)10-17(31)40-27)9-13(30)18(26)19(32)29(21,37)41-26/h8,13-16,18,21,30,35-37H,6-7,9-11H2,1-5H3/t13-,14+,15-,16+,18+,21-,24+,25+,26+,27-,28+,29-/m1/s1
InChIKeyZQMIOJYHXMZMSW-VCRLAHENSA-N
XLogP-0.38
TPSA186.12 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds1
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.60
LogP ≤ 5-0.38
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Analyze (1S,3R,7R,10S,12R,13R,15S,16R,17R,18R,20S)-12,15,17,18-tetrahydroxy-9,9,18,20-tetramethyl-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-5,14,19-trione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,3R,7R,10S,12R,13R,15S,16R,17R,18R,20S)-12,15,17,18-tetrahydroxy-9,9,18,20-tetramethyl-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-5,14,19-trione?
The IUPAC name of (1S,3R,7R,10S,12R,13R,15S,16R,17R,18R,20S)-12,15,17,18-tetrahydroxy-9,9,18,20-tetramethyl-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-5,14,19-trione (CID 46918831) is (1S,3R,7R,10S,12R,13R,15S,16R,17R,18R,20S)-12,15,17,18-tetrahydroxy-9,9,18,20-tetramethyl-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-5,14,19-trione.
What is the SMILES notation for (1S,3R,7R,10S,12R,13R,15S,16R,17R,18R,20S)-12,15,17,18-tetrahydroxy-9,9,18,20-tetramethyl-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-5,14,19-trione?
The canonical SMILES for (1S,3R,7R,10S,12R,13R,15S,16R,17R,18R,20S)-12,15,17,18-tetrahydroxy-9,9,18,20-tetramethyl-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-5,14,19-trione is CC1=C[C@@H]([C@]2(O)[C@H]3[C@](C)(CC[C@]45C[C@]67OC(=O)C[C@H]6OC(C)(C)[C@@H]7C[C@@H](O)[C@H]4C(=O)[C@@]3(O)O5)C(=O)[C@]2(C)O)OC1=O.
What is the InChIKey of (1S,3R,7R,10S,12R,13R,15S,16R,17R,18R,20S)-12,15,17,18-tetrahydroxy-9,9,18,20-tetramethyl-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-5,14,19-trione?
The InChIKey is ZQMIOJYHXMZMSW-VCRLAHENSA-N. The full InChI is InChI=1S/C29H36O12/c1-12-8-16(38-20(12)33)28(36)21-24(4,22(34)25(28,5)35)6-7-26-11-27-14(23(2,3)39-15(27)10-17(31)40-27)9-13(30)18(26)19(32)29(21,37)41-26/h8,13-16,18,21,30,35-37H,6-7,9-11H2,1-5H3/t13-,14+,15-,16+,18+,21-,24+,25+,26+,27-,28+,29-/m1/s1.
What are the key properties of (1S,3R,7R,10S,12R,13R,15S,16R,17R,18R,20S)-12,15,17,18-tetrahydroxy-9,9,18,20-tetramethyl-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-5,14,19-trione?
(1S,3R,7R,10S,12R,13R,15S,16R,17R,18R,20S)-12,15,17,18-tetrahydroxy-9,9,18,20-tetramethyl-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-5,14,19-trione has a molecular weight of 576.60 g/mol, XLogP of -0.38, 1 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3R,7R,10S,12R,13R,15S,16R,17R,18R,20S)-12,15,17,18-tetrahydroxy-9,9,18,20-tetramethyl-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-5,14,19-trione is sourced from PubChem (CID 46918831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).