[(2R,3R,10S,11R,12R,13S,17R)-13-acetyl-2,11,12-trihydroxy-4,4,10-trimethyl-17-[(2R)-6-methyl-5-methylideneheptan-2-yl]-1,2,3,5,6,7,11,12,16,17-decahydrocyclopenta[a]phenanthren-3-yl] hypoiodite

C31H47IO5 — CID 152869415

About [(2R,3R,10S,11R,12R,13S,17R)-13-acetyl-2,11,12-trihydroxy-4,4,10-trimethyl-17-[(2R)-6-methyl-5-methylideneheptan-2-yl]-1,2,3,5,6,7,11,12,16,17-decahydrocyclopenta[a]phenanthren-3-yl] hypoiodite

[(2R,3R,10S,11R,12R,13S,17R)-13-acetyl-2,11,12-trihydroxy-4,4,10-trimethyl-17-[(2R)-6-methyl-5-methylideneheptan-2-yl]-1,2,3,5,6,7,11,12,16,17-decahydrocyclopenta[a]phenanthren-3-yl] hypoiodite (PubChem CID 152869415) has the molecular formula C31H47IO5 and a molecular weight of 626.62 g/mol. Its IUPAC name is [(2R,3R,10S,11R,12R,13S,17R)-13-acetyl-2,11,12-trihydroxy-4,4,10-trimethyl-17-[(2R)-6-methyl-5-methylideneheptan-2-yl]-1,2,3,5,6,7,11,12,16,17-decahydrocyclopenta[a]phenanthren-3-yl] hypoiodite.

Molecular Properties

• Compound Name: [(2R,3R,10S,11R,12R,13S,17R)-13-acetyl-2,11,12-trihydroxy-4,4,10-trimethyl-17-[(2R)-6-methyl-5-methylideneheptan-2-yl]-1,2,3,5,6,7,11,12,16,17-decahydrocyclopenta[a]phenanthren-3-yl] hypoiodite
• PubChem CID: 152869415
• Molecular Formula: C31H47IO5
• Molecular Weight: 626.62 g/mol
• Exact Mass: 626.25
• IUPAC Name: [(2R,3R,10S,11R,12R,13S,17R)-13-acetyl-2,11,12-trihydroxy-4,4,10-trimethyl-17-[(2R)-6-methyl-5-methylideneheptan-2-yl]-1,2,3,5,6,7,11,12,16,17-decahydrocyclopenta[a]phenanthren-3-yl] hypoiodite
• SMILES: C=C(CC[C@@H](C)[C@H]1CC=C2C3=C([C@@H](O)[C@H](O)[C@@]21C(C)=O)[C@@]1(C)C[C@@H](O)[C@H](OI)C(C)(C)C1CC3)C(C)C
• InChI: InChI=1S/C31H47IO5/c1-16(2)17(3)9-10-18(4)21-12-13-22-20-11-14-24-29(6,7)28(37-32)23(34)15-30(24,8)25(20)26(35)27(36)31(21,22)19(5)33/h13,16,18,21,23-24,26-28,34-36H,3,9-12,14-15H2,1-2,4-8H3/t18-,21-,23-,24?,26-,27+,28+,30+,31-/m1/s1
• InChIKey: TZCKGZWSISANHP-KFSDECJSSA-N
• XLogP: 6.11
• TPSA: 86.99 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	626.62
LogP ≤ 5	6.11
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,10S,11R,12R,13S,17R)-13-acetyl-2,11,12-trihydroxy-4,4,10-trimethyl-17-[(2R)-6-methyl-5-methylideneheptan-2-yl]-1,2,3,5,6,7,11,12,16,17-decahydrocyclopenta[a]phenanthren-3-yl] hypoiodite?

The IUPAC name of [(2R,3R,10S,11R,12R,13S,17R)-13-acetyl-2,11,12-trihydroxy-4,4,10-trimethyl-17-[(2R)-6-methyl-5-methylideneheptan-2-yl]-1,2,3,5,6,7,11,12,16,17-decahydrocyclopenta[a]phenanthren-3-yl] hypoiodite (CID 152869415) is [(2R,3R,10S,11R,12R,13S,17R)-13-acetyl-2,11,12-trihydroxy-4,4,10-trimethyl-17-[(2R)-6-methyl-5-methylideneheptan-2-yl]-1,2,3,5,6,7,11,12,16,17-decahydrocyclopenta[a]phenanthren-3-yl] hypoiodite.

What is the SMILES notation for [(2R,3R,10S,11R,12R,13S,17R)-13-acetyl-2,11,12-trihydroxy-4,4,10-trimethyl-17-[(2R)-6-methyl-5-methylideneheptan-2-yl]-1,2,3,5,6,7,11,12,16,17-decahydrocyclopenta[a]phenanthren-3-yl] hypoiodite?

The canonical SMILES for [(2R,3R,10S,11R,12R,13S,17R)-13-acetyl-2,11,12-trihydroxy-4,4,10-trimethyl-17-[(2R)-6-methyl-5-methylideneheptan-2-yl]-1,2,3,5,6,7,11,12,16,17-decahydrocyclopenta[a]phenanthren-3-yl] hypoiodite is C=C(CC[C@@H](C)[C@H]1CC=C2C3=C([C@@H](O)[C@H](O)[C@@]21C(C)=O)[C@@]1(C)C[C@@H](O)[C@H](OI)C(C)(C)C1CC3)C(C)C.

What is the InChIKey of [(2R,3R,10S,11R,12R,13S,17R)-13-acetyl-2,11,12-trihydroxy-4,4,10-trimethyl-17-[(2R)-6-methyl-5-methylideneheptan-2-yl]-1,2,3,5,6,7,11,12,16,17-decahydrocyclopenta[a]phenanthren-3-yl] hypoiodite?

The InChIKey is TZCKGZWSISANHP-KFSDECJSSA-N. The full InChI is InChI=1S/C31H47IO5/c1-16(2)17(3)9-10-18(4)21-12-13-22-20-11-14-24-29(6,7)28(37-32)23(34)15-30(24,8)25(20)26(35)27(36)31(21,22)19(5)33/h13,16,18,21,23-24,26-28,34-36H,3,9-12,14-15H2,1-2,4-8H3/t18-,21-,23-,24?,26-,27+,28+,30+,31-/m1/s1.

What are the key properties of [(2R,3R,10S,11R,12R,13S,17R)-13-acetyl-2,11,12-trihydroxy-4,4,10-trimethyl-17-[(2R)-6-methyl-5-methylideneheptan-2-yl]-1,2,3,5,6,7,11,12,16,17-decahydrocyclopenta[a]phenanthren-3-yl] hypoiodite?

[(2R,3R,10S,11R,12R,13S,17R)-13-acetyl-2,11,12-trihydroxy-4,4,10-trimethyl-17-[(2R)-6-methyl-5-methylideneheptan-2-yl]-1,2,3,5,6,7,11,12,16,17-decahydrocyclopenta[a]phenanthren-3-yl] hypoiodite has a molecular weight of 626.62 g/mol, XLogP of 6.11, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R,10S,11R,12R,13S,17R)-13-acetyl-2,11,12-trihydroxy-4,4,10-trimethyl-17-[(2R)-6-methyl-5-methylideneheptan-2-yl]-1,2,3,5,6,7,11,12,16,17-decahydrocyclopenta[a]phenanthren-3-yl] hypoiodite is sourced from PubChem (CID 152869415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).