[(6S,17R)-17-acetyl-11-hydroxy-6,10,13-trimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl] acetate;[(17R)-17-acetyl-6,10,13-trimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate;[(6S,17R)-17-acetyl-6,10,13-trimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl] acetate;molecular iodine;triiodide;hydroiodide

C72H99I6O13- — CID 159561107

About [(6S,17R)-17-acetyl-11-hydroxy-6,10,13-trimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl] acetate;[(17R)-17-acetyl-6,10,13-trimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate;[(6S,17R)-17-acetyl-6,10,13-trimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl] acetate;molecular iodine;triiodide;hydroiodide

[(6S,17R)-17-acetyl-11-hydroxy-6,10,13-trimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl] acetate;[(17R)-17-acetyl-6,10,13-trimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate;[(6S,17R)-17-acetyl-6,10,13-trimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl] acetate;molecular iodine;triiodide;hydroiodide (PubChem CID 159561107) has the molecular formula C72H99I6O13- and a molecular weight of 1933.99 g/mol. Its IUPAC name is [(6S,17R)-17-acetyl-11-hydroxy-6,10,13-trimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl] acetate;[(17R)-17-acetyl-6,10,13-trimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate;[(6S,17R)-17-acetyl-6,10,13-trimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl] acetate;molecular iodine;triiodide;hydroiodide.

Molecular Properties

• Compound Name: [(6S,17R)-17-acetyl-11-hydroxy-6,10,13-trimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl] acetate;[(17R)-17-acetyl-6,10,13-trimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate;[(6S,17R)-17-acetyl-6,10,13-trimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl] acetate;molecular iodine;triiodide;hydroiodide
• PubChem CID: 159561107
• Molecular Formula: C72H99I6O13-
• Molecular Weight: 1933.99 g/mol
• Exact Mass: 1933.14
• IUPAC Name: [(6S,17R)-17-acetyl-11-hydroxy-6,10,13-trimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl] acetate;[(17R)-17-acetyl-6,10,13-trimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate;[(6S,17R)-17-acetyl-6,10,13-trimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl] acetate;molecular iodine;triiodide;hydroiodide
• SMILES: CC(=O)O[C@]1(C(C)=O)CCC2C3CC(C)C4=CC(=O)CCC4(C)C3CCC21C.CC(=O)O[C@]1(C(C)=O)CCC2C3C[C@H](C)C4=CC(=O)C=CC4(C)C3C(O)CC21C.CC(=O)O[C@]1(C(C)=O)CCC2C3C[C@H](C)C4=CC(=O)C=CC4(C)C3CCC21C.I.II.I[I-]I
• InChI: InChI=1S/C24H32O5.C24H34O4.C24H32O4.I3.I2.HI/c1-13-10-17-18-7-9-24(14(2)25,29-15(3)26)23(18,5)12-20(28)21(17)22(4)8-6-16(27)11-19(13)22;2*1-14-12-18-19(22(4)9-6-17(27)13-21(14)22)7-10-23(5)20(18)8-11-24(23,15(2)25)28-16(3)26;1-3-2;1-2;/h6,8,11,13,17-18,20-21,28H,7,9-10,12H2,1-5H3;13-14,18-20H,6-12H2,1-5H3;6,9,13-14,18-20H,7-8,10-12H2,1-5H3;;;1H/q;;;-1;;/t13-,17?,18?,20?,21?,22?,23?,24-;14?,18?,19?,20?,22?,23?,24-;14-,18?,19?,20?,22?,23?,24-;;;/m000.../s1
• InChIKey: USWCCNRHLSHRNP-NERMPQNXSA-N
• XLogP: 13.65
• TPSA: 201.55 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 6
• Heavy Atoms: 91
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1933.99
LogP ≤ 5	13.65
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(6S,17R)-17-acetyl-11-hydroxy-6,10,13-trimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl] acetate;[(17R)-17-acetyl-6,10,13-trimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate;[(6S,17R)-17-acetyl-6,10,13-trimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl] acetate;molecular iodine;triiodide;hydroiodide?

The IUPAC name of [(6S,17R)-17-acetyl-11-hydroxy-6,10,13-trimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl] acetate;[(17R)-17-acetyl-6,10,13-trimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate;[(6S,17R)-17-acetyl-6,10,13-trimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl] acetate;molecular iodine;triiodide;hydroiodide (CID 159561107) is [(6S,17R)-17-acetyl-11-hydroxy-6,10,13-trimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl] acetate;[(17R)-17-acetyl-6,10,13-trimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate;[(6S,17R)-17-acetyl-6,10,13-trimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl] acetate;molecular iodine;triiodide;hydroiodide.

What is the SMILES notation for [(6S,17R)-17-acetyl-11-hydroxy-6,10,13-trimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl] acetate;[(17R)-17-acetyl-6,10,13-trimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate;[(6S,17R)-17-acetyl-6,10,13-trimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl] acetate;molecular iodine;triiodide;hydroiodide?

The canonical SMILES for [(6S,17R)-17-acetyl-11-hydroxy-6,10,13-trimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl] acetate;[(17R)-17-acetyl-6,10,13-trimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate;[(6S,17R)-17-acetyl-6,10,13-trimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl] acetate;molecular iodine;triiodide;hydroiodide is CC(=O)O[C@]1(C(C)=O)CCC2C3CC(C)C4=CC(=O)CCC4(C)C3CCC21C.CC(=O)O[C@]1(C(C)=O)CCC2C3C[C@H](C)C4=CC(=O)C=CC4(C)C3C(O)CC21C.CC(=O)O[C@]1(C(C)=O)CCC2C3C[C@H](C)C4=CC(=O)C=CC4(C)C3CCC21C.I.II.I[I-]I.

What is the InChIKey of [(6S,17R)-17-acetyl-11-hydroxy-6,10,13-trimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl] acetate;[(17R)-17-acetyl-6,10,13-trimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate;[(6S,17R)-17-acetyl-6,10,13-trimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl] acetate;molecular iodine;triiodide;hydroiodide?

The InChIKey is USWCCNRHLSHRNP-NERMPQNXSA-N. The full InChI is InChI=1S/C24H32O5.C24H34O4.C24H32O4.I3.I2.HI/c1-13-10-17-18-7-9-24(14(2)25,29-15(3)26)23(18,5)12-20(28)21(17)22(4)8-6-16(27)11-19(13)22;2*1-14-12-18-19(22(4)9-6-17(27)13-21(14)22)7-10-23(5)20(18)8-11-24(23,15(2)25)28-16(3)26;1-3-2;1-2;/h6,8,11,13,17-18,20-21,28H,7,9-10,12H2,1-5H3;13-14,18-20H,6-12H2,1-5H3;6,9,13-14,18-20H,7-8,10-12H2,1-5H3;;;1H/q;;;-1;;/t13-,17?,18?,20?,21?,22?,23?,24-;14?,18?,19?,20?,22?,23?,24-;14-,18?,19?,20?,22?,23?,24-;;;/m000.../s1.

What are the key properties of [(6S,17R)-17-acetyl-11-hydroxy-6,10,13-trimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl] acetate;[(17R)-17-acetyl-6,10,13-trimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate;[(6S,17R)-17-acetyl-6,10,13-trimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl] acetate;molecular iodine;triiodide;hydroiodide?

[(6S,17R)-17-acetyl-11-hydroxy-6,10,13-trimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl] acetate;[(17R)-17-acetyl-6,10,13-trimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate;[(6S,17R)-17-acetyl-6,10,13-trimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl] acetate;molecular iodine;triiodide;hydroiodide has a molecular weight of 1933.99 g/mol, XLogP of 13.65, 6 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [(6S,17R)-17-acetyl-11-hydroxy-6,10,13-trimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl] acetate;[(17R)-17-acetyl-6,10,13-trimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate;[(6S,17R)-17-acetyl-6,10,13-trimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl] acetate;molecular iodine;triiodide;hydroiodide is sourced from PubChem (CID 159561107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).