(11S)-6,11,18-trihydroxy-3,20-dimethyl-9-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-16-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxy-12-oxapentacyclo[11.7.1.02,11.05,10.017,21]henicosa-1(20),2,5,7,9,13(21),14,16,18-nonaen-4-one

C39H44O21 — CID 163076803

About (11S)-6,11,18-trihydroxy-3,20-dimethyl-9-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-16-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxy-12-oxapentacyclo[11.7.1.02,11.05,10.017,21]henicosa-1(20),2,5,7,9,13(21),14,16,18-nonaen-4-one

(11S)-6,11,18-trihydroxy-3,20-dimethyl-9-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-16-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxy-12-oxapentacyclo[11.7.1.02,11.05,10.017,21]henicosa-1(20),2,5,7,9,13(21),14,16,18-nonaen-4-one (PubChem CID 163076803) has the molecular formula C39H44O21 and a molecular weight of 848.76 g/mol. Its IUPAC name is (11S)-6,11,18-trihydroxy-3,20-dimethyl-9-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-16-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxy-12-oxapentacyclo[11.7.1.02,11.05,10.017,21]henicosa-1(20),2,5,7,9,13(21),14,16,18-nonaen-4-one.

Molecular Properties

• Compound Name: (11S)-6,11,18-trihydroxy-3,20-dimethyl-9-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-16-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxy-12-oxapentacyclo[11.7.1.02,11.05,10.017,21]henicosa-1(20),2,5,7,9,13(21),14,16,18-nonaen-4-one
• PubChem CID: 163076803
• Molecular Formula: C39H44O21
• Molecular Weight: 848.76 g/mol
• Exact Mass: 848.24
• IUPAC Name: (11S)-6,11,18-trihydroxy-3,20-dimethyl-9-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-16-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxy-12-oxapentacyclo[11.7.1.02,11.05,10.017,21]henicosa-1(20),2,5,7,9,13(21),14,16,18-nonaen-4-one
• SMILES: CC1=C2c3c(C)cc(O)c4c(O[C@@H]5O[C@H](CO[C@@H]6OC[C@@H](O)[C@H](O)[C@H]6O)[C@@H](O)[C@H](O)[C@H]5O)ccc(c34)O[C@]2(O)c2c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)ccc(O)c2C1=O
• InChI: InChI=1S/C39H44O21/c1-11-7-14(42)22-16(56-37-35(52)32(49)30(47)20(59-37)10-55-36-33(50)28(45)15(43)9-54-36)5-6-17-24(22)21(11)25-12(2)27(44)23-13(41)3-4-18(26(23)39(25,53)60-17)57-38-34(51)31(48)29(46)19(8-40)58-38/h3-7,15,19-20,28-38,40-43,45-53H,8-10H2,1-2H3/t15-,19-,20-,28+,29-,30-,31+,32+,33-,34-,35-,36+,37-,38-,39+/m1/s1
• InChIKey: UGJBPWSJFIYASW-WGBJIGDQSA-N
• XLogP: -3.41
• TPSA: 344.67 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 21
• Rotatable Bonds: 8
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	848.76
LogP ≤ 5	-3.41
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	21

Frequently Asked Questions

What is the IUPAC name of (11S)-6,11,18-trihydroxy-3,20-dimethyl-9-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-16-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxy-12-oxapentacyclo[11.7.1.02,11.05,10.017,21]henicosa-1(20),2,5,7,9,13(21),14,16,18-nonaen-4-one?

The IUPAC name of (11S)-6,11,18-trihydroxy-3,20-dimethyl-9-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-16-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxy-12-oxapentacyclo[11.7.1.02,11.05,10.017,21]henicosa-1(20),2,5,7,9,13(21),14,16,18-nonaen-4-one (CID 163076803) is (11S)-6,11,18-trihydroxy-3,20-dimethyl-9-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-16-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxy-12-oxapentacyclo[11.7.1.02,11.05,10.017,21]henicosa-1(20),2,5,7,9,13(21),14,16,18-nonaen-4-one.

What is the SMILES notation for (11S)-6,11,18-trihydroxy-3,20-dimethyl-9-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-16-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxy-12-oxapentacyclo[11.7.1.02,11.05,10.017,21]henicosa-1(20),2,5,7,9,13(21),14,16,18-nonaen-4-one?

The canonical SMILES for (11S)-6,11,18-trihydroxy-3,20-dimethyl-9-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-16-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxy-12-oxapentacyclo[11.7.1.02,11.05,10.017,21]henicosa-1(20),2,5,7,9,13(21),14,16,18-nonaen-4-one is CC1=C2c3c(C)cc(O)c4c(O[C@@H]5O[C@H](CO[C@@H]6OC[C@@H](O)[C@H](O)[C@H]6O)[C@@H](O)[C@H](O)[C@H]5O)ccc(c34)O[C@]2(O)c2c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)ccc(O)c2C1=O.

What is the InChIKey of (11S)-6,11,18-trihydroxy-3,20-dimethyl-9-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-16-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxy-12-oxapentacyclo[11.7.1.02,11.05,10.017,21]henicosa-1(20),2,5,7,9,13(21),14,16,18-nonaen-4-one?

The InChIKey is UGJBPWSJFIYASW-WGBJIGDQSA-N. The full InChI is InChI=1S/C39H44O21/c1-11-7-14(42)22-16(56-37-35(52)32(49)30(47)20(59-37)10-55-36-33(50)28(45)15(43)9-54-36)5-6-17-24(22)21(11)25-12(2)27(44)23-13(41)3-4-18(26(23)39(25,53)60-17)57-38-34(51)31(48)29(46)19(8-40)58-38/h3-7,15,19-20,28-38,40-43,45-53H,8-10H2,1-2H3/t15-,19-,20-,28+,29-,30-,31+,32+,33-,34-,35-,36+,37-,38-,39+/m1/s1.

What are the key properties of (11S)-6,11,18-trihydroxy-3,20-dimethyl-9-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-16-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxy-12-oxapentacyclo[11.7.1.02,11.05,10.017,21]henicosa-1(20),2,5,7,9,13(21),14,16,18-nonaen-4-one?

(11S)-6,11,18-trihydroxy-3,20-dimethyl-9-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-16-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxy-12-oxapentacyclo[11.7.1.02,11.05,10.017,21]henicosa-1(20),2,5,7,9,13(21),14,16,18-nonaen-4-one has a molecular weight of 848.76 g/mol, XLogP of -3.41, 8 rotatable bonds, 13 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for (11S)-6,11,18-trihydroxy-3,20-dimethyl-9-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-16-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxy-12-oxapentacyclo[11.7.1.02,11.05,10.017,21]henicosa-1(20),2,5,7,9,13(21),14,16,18-nonaen-4-one is sourced from PubChem (CID 163076803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).