(1S,2R,4S,6S,8S,9S,10S,13S,14S)-16-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-8-hydroxy-2,8,10,13,18,18-hexamethyl-6-(2-methylprop-1-enyl)-5-oxapentacyclo[11.8.0.02,10.04,9.014,19]henicosa-15,19-diene-12,17-dione

C42H62O14 — CID 125416311

About (1S,2R,4S,6S,8S,9S,10S,13S,14S)-16-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-8-hydroxy-2,8,10,13,18,18-hexamethyl-6-(2-methylprop-1-enyl)-5-oxapentacyclo[11.8.0.02,10.04,9.014,19]henicosa-15,19-diene-12,17-dione

(1S,2R,4S,6S,8S,9S,10S,13S,14S)-16-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-8-hydroxy-2,8,10,13,18,18-hexamethyl-6-(2-methylprop-1-enyl)-5-oxapentacyclo[11.8.0.02,10.04,9.014,19]henicosa-15,19-diene-12,17-dione (PubChem CID 125416311) has the molecular formula C42H62O14 and a molecular weight of 790.94 g/mol. Its IUPAC name is (1S,2R,4S,6S,8S,9S,10S,13S,14S)-16-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-8-hydroxy-2,8,10,13,18,18-hexamethyl-6-(2-methylprop-1-enyl)-5-oxapentacyclo[11.8.0.02,10.04,9.014,19]henicosa-15,19-diene-12,17-dione.

Molecular Properties

• Compound Name: (1S,2R,4S,6S,8S,9S,10S,13S,14S)-16-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-8-hydroxy-2,8,10,13,18,18-hexamethyl-6-(2-methylprop-1-enyl)-5-oxapentacyclo[11.8.0.02,10.04,9.014,19]henicosa-15,19-diene-12,17-dione
• PubChem CID: 125416311
• Molecular Formula: C42H62O14
• Molecular Weight: 790.94 g/mol
• Exact Mass: 790.41
• IUPAC Name: (1S,2R,4S,6S,8S,9S,10S,13S,14S)-16-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-8-hydroxy-2,8,10,13,18,18-hexamethyl-6-(2-methylprop-1-enyl)-5-oxapentacyclo[11.8.0.02,10.04,9.014,19]henicosa-15,19-diene-12,17-dione
• SMILES: CC(C)=C[C@@H]1C[C@](C)(O)[C@@H]2[C@H](C[C@]3(C)[C@@H]4CC=C5[C@H](C=C(O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)C(=O)C5(C)C)[C@@]4(C)C(=O)C[C@@]23C)O1
• InChI: InChI=1S/C42H62O14/c1-18(2)12-20-14-41(8,51)34-24(53-20)15-39(6)26-11-10-21-22(42(26,9)27(44)16-40(34,39)7)13-23(35(50)38(21,4)5)54-37-33(31(48)29(46)25(17-43)55-37)56-36-32(49)30(47)28(45)19(3)52-36/h10,12-13,19-20,22,24-26,28-34,36-37,43,45-49,51H,11,14-17H2,1-9H3/t19-,20+,22-,24-,25+,26-,28-,29+,30+,31-,32+,33+,34+,36-,37+,39+,40-,41-,42+/m0/s1
• InChIKey: UQKQSTXKJGBRSV-QFDMTUMWSA-N
• XLogP: 1.60
• TPSA: 221.90 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 14
• Rotatable Bonds: 6
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	790.94
LogP ≤ 5	1.60
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1S,2R,4S,6S,8S,9S,10S,13S,14S)-16-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-8-hydroxy-2,8,10,13,18,18-hexamethyl-6-(2-methylprop-1-enyl)-5-oxapentacyclo[11.8.0.02,10.04,9.014,19]henicosa-15,19-diene-12,17-dione?

The IUPAC name of (1S,2R,4S,6S,8S,9S,10S,13S,14S)-16-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-8-hydroxy-2,8,10,13,18,18-hexamethyl-6-(2-methylprop-1-enyl)-5-oxapentacyclo[11.8.0.02,10.04,9.014,19]henicosa-15,19-diene-12,17-dione (CID 125416311) is (1S,2R,4S,6S,8S,9S,10S,13S,14S)-16-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-8-hydroxy-2,8,10,13,18,18-hexamethyl-6-(2-methylprop-1-enyl)-5-oxapentacyclo[11.8.0.02,10.04,9.014,19]henicosa-15,19-diene-12,17-dione.

What is the SMILES notation for (1S,2R,4S,6S,8S,9S,10S,13S,14S)-16-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-8-hydroxy-2,8,10,13,18,18-hexamethyl-6-(2-methylprop-1-enyl)-5-oxapentacyclo[11.8.0.02,10.04,9.014,19]henicosa-15,19-diene-12,17-dione?

The canonical SMILES for (1S,2R,4S,6S,8S,9S,10S,13S,14S)-16-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-8-hydroxy-2,8,10,13,18,18-hexamethyl-6-(2-methylprop-1-enyl)-5-oxapentacyclo[11.8.0.02,10.04,9.014,19]henicosa-15,19-diene-12,17-dione is CC(C)=C[C@@H]1C[C@](C)(O)[C@@H]2[C@H](C[C@]3(C)[C@@H]4CC=C5[C@H](C=C(O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)C(=O)C5(C)C)[C@@]4(C)C(=O)C[C@@]23C)O1.

What is the InChIKey of (1S,2R,4S,6S,8S,9S,10S,13S,14S)-16-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-8-hydroxy-2,8,10,13,18,18-hexamethyl-6-(2-methylprop-1-enyl)-5-oxapentacyclo[11.8.0.02,10.04,9.014,19]henicosa-15,19-diene-12,17-dione?

The InChIKey is UQKQSTXKJGBRSV-QFDMTUMWSA-N. The full InChI is InChI=1S/C42H62O14/c1-18(2)12-20-14-41(8,51)34-24(53-20)15-39(6)26-11-10-21-22(42(26,9)27(44)16-40(34,39)7)13-23(35(50)38(21,4)5)54-37-33(31(48)29(46)25(17-43)55-37)56-36-32(49)30(47)28(45)19(3)52-36/h10,12-13,19-20,22,24-26,28-34,36-37,43,45-49,51H,11,14-17H2,1-9H3/t19-,20+,22-,24-,25+,26-,28-,29+,30+,31-,32+,33+,34+,36-,37+,39+,40-,41-,42+/m0/s1.

What are the key properties of (1S,2R,4S,6S,8S,9S,10S,13S,14S)-16-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-8-hydroxy-2,8,10,13,18,18-hexamethyl-6-(2-methylprop-1-enyl)-5-oxapentacyclo[11.8.0.02,10.04,9.014,19]henicosa-15,19-diene-12,17-dione?

(1S,2R,4S,6S,8S,9S,10S,13S,14S)-16-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-8-hydroxy-2,8,10,13,18,18-hexamethyl-6-(2-methylprop-1-enyl)-5-oxapentacyclo[11.8.0.02,10.04,9.014,19]henicosa-15,19-diene-12,17-dione has a molecular weight of 790.94 g/mol, XLogP of 1.60, 6 rotatable bonds, 7 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,2R,4S,6S,8S,9S,10S,13S,14S)-16-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-8-hydroxy-2,8,10,13,18,18-hexamethyl-6-(2-methylprop-1-enyl)-5-oxapentacyclo[11.8.0.02,10.04,9.014,19]henicosa-15,19-diene-12,17-dione is sourced from PubChem (CID 125416311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).