2-[[3,4-dihydroxy-6-[(6R)-2-hydroxy-6-[(3S,9R,13R,14S,17R)-3-iodo-4,4,9,13,14-pentamethyl-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylheptan-3-yl]oxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol

C48H81IO17 — CID 147219290

About 2-[[3,4-dihydroxy-6-[(6R)-2-hydroxy-6-[(3S,9R,13R,14S,17R)-3-iodo-4,4,9,13,14-pentamethyl-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylheptan-3-yl]oxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol

2-[[3,4-dihydroxy-6-[(6R)-2-hydroxy-6-[(3S,9R,13R,14S,17R)-3-iodo-4,4,9,13,14-pentamethyl-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylheptan-3-yl]oxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 147219290) has the molecular formula C48H81IO17 and a molecular weight of 1057.06 g/mol. Its IUPAC name is 2-[[3,4-dihydroxy-6-[(6R)-2-hydroxy-6-[(3S,9R,13R,14S,17R)-3-iodo-4,4,9,13,14-pentamethyl-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylheptan-3-yl]oxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

• Compound Name: 2-[[3,4-dihydroxy-6-[(6R)-2-hydroxy-6-[(3S,9R,13R,14S,17R)-3-iodo-4,4,9,13,14-pentamethyl-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylheptan-3-yl]oxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
• PubChem CID: 147219290
• Molecular Formula: C48H81IO17
• Molecular Weight: 1057.06 g/mol
• Exact Mass: 1056.45
• IUPAC Name: 2-[[3,4-dihydroxy-6-[(6R)-2-hydroxy-6-[(3S,9R,13R,14S,17R)-3-iodo-4,4,9,13,14-pentamethyl-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylheptan-3-yl]oxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
• SMILES: C[C@H](CCC(OC1OC(COC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1OC1OC(CO)C(O)C(O)C1O)C(C)(C)O)[C@H]1CC[C@@]2(C)C3CC=C4C(CC[C@H](I)C4(C)C)[C@]3(C)CC[C@]12C
• InChI: InChI=1S/C48H81IO17/c1-22(23-15-16-48(8)29-12-10-24-25(11-13-30(49)44(24,2)3)46(29,6)17-18-47(23,48)7)9-14-31(45(4,5)60)65-43-40(66-42-39(59)36(56)33(53)27(20-51)63-42)37(57)34(54)28(64-43)21-61-41-38(58)35(55)32(52)26(19-50)62-41/h10,22-23,25-43,50-60H,9,11-21H2,1-8H3/t22-,23-,25?,26?,27?,28?,29?,30+,31?,32?,33?,34?,35?,36?,37?,38?,39?,40?,41?,42?,43?,46+,47-,48+/m1/s1
• InChIKey: CGTAESCGWQJOET-JGYMIRKLSA-N
• XLogP: 1.42
• TPSA: 277.91 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 17
• Rotatable Bonds: 14
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1057.06
LogP ≤ 5	1.42
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[3,4-dihydroxy-6-[(6R)-2-hydroxy-6-[(3S,9R,13R,14S,17R)-3-iodo-4,4,9,13,14-pentamethyl-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylheptan-3-yl]oxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol?

The IUPAC name of 2-[[3,4-dihydroxy-6-[(6R)-2-hydroxy-6-[(3S,9R,13R,14S,17R)-3-iodo-4,4,9,13,14-pentamethyl-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylheptan-3-yl]oxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol (CID 147219290) is 2-[[3,4-dihydroxy-6-[(6R)-2-hydroxy-6-[(3S,9R,13R,14S,17R)-3-iodo-4,4,9,13,14-pentamethyl-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylheptan-3-yl]oxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol.

What is the SMILES notation for 2-[[3,4-dihydroxy-6-[(6R)-2-hydroxy-6-[(3S,9R,13R,14S,17R)-3-iodo-4,4,9,13,14-pentamethyl-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylheptan-3-yl]oxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol?

The canonical SMILES for 2-[[3,4-dihydroxy-6-[(6R)-2-hydroxy-6-[(3S,9R,13R,14S,17R)-3-iodo-4,4,9,13,14-pentamethyl-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylheptan-3-yl]oxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol is C[C@H](CCC(OC1OC(COC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1OC1OC(CO)C(O)C(O)C1O)C(C)(C)O)[C@H]1CC[C@@]2(C)C3CC=C4C(CC[C@H](I)C4(C)C)[C@]3(C)CC[C@]12C.

What is the InChIKey of 2-[[3,4-dihydroxy-6-[(6R)-2-hydroxy-6-[(3S,9R,13R,14S,17R)-3-iodo-4,4,9,13,14-pentamethyl-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylheptan-3-yl]oxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol?

The InChIKey is CGTAESCGWQJOET-JGYMIRKLSA-N. The full InChI is InChI=1S/C48H81IO17/c1-22(23-15-16-48(8)29-12-10-24-25(11-13-30(49)44(24,2)3)46(29,6)17-18-47(23,48)7)9-14-31(45(4,5)60)65-43-40(66-42-39(59)36(56)33(53)27(20-51)63-42)37(57)34(54)28(64-43)21-61-41-38(58)35(55)32(52)26(19-50)62-41/h10,22-23,25-43,50-60H,9,11-21H2,1-8H3/t22-,23-,25?,26?,27?,28?,29?,30+,31?,32?,33?,34?,35?,36?,37?,38?,39?,40?,41?,42?,43?,46+,47-,48+/m1/s1.

What are the key properties of 2-[[3,4-dihydroxy-6-[(6R)-2-hydroxy-6-[(3S,9R,13R,14S,17R)-3-iodo-4,4,9,13,14-pentamethyl-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylheptan-3-yl]oxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol?

2-[[3,4-dihydroxy-6-[(6R)-2-hydroxy-6-[(3S,9R,13R,14S,17R)-3-iodo-4,4,9,13,14-pentamethyl-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylheptan-3-yl]oxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 1057.06 g/mol, XLogP of 1.42, 14 rotatable bonds, 11 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[3,4-dihydroxy-6-[(6R)-2-hydroxy-6-[(3S,9R,13R,14S,17R)-3-iodo-4,4,9,13,14-pentamethyl-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylheptan-3-yl]oxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 147219290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).