(3S)-3-[16-(2-iodopropan-2-ylsulfanyl)hexadecoxy]-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene

C46H83IOS — CID 139303721

About (3S)-3-[16-(2-iodopropan-2-ylsulfanyl)hexadecoxy]-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene

(3S)-3-[16-(2-iodopropan-2-ylsulfanyl)hexadecoxy]-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene (PubChem CID 139303721) has the molecular formula C46H83IOS and a molecular weight of 811.14 g/mol. Its IUPAC name is (3S)-3-[16-(2-iodopropan-2-ylsulfanyl)hexadecoxy]-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene.

Molecular Properties

• Compound Name: (3S)-3-[16-(2-iodopropan-2-ylsulfanyl)hexadecoxy]-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene
• PubChem CID: 139303721
• Molecular Formula: C46H83IOS
• Molecular Weight: 811.14 g/mol
• Exact Mass: 810.52
• IUPAC Name: (3S)-3-[16-(2-iodopropan-2-ylsulfanyl)hexadecoxy]-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene
• SMILES: CC(C)CCCC(C)C1CCC2C3CC=C4C[C@@H](OCCCCCCCCCCCCCCCCSC(C)(C)I)CCC4(C)C3CCC12C
• InChI: InChI=1S/C46H83IOS/c1-36(2)23-22-24-37(3)41-27-28-42-40-26-25-38-35-39(29-31-45(38,6)43(40)30-32-46(41,42)7)48-33-20-18-16-14-12-10-8-9-11-13-15-17-19-21-34-49-44(4,5)47/h25,36-37,39-43H,8-24,26-35H2,1-7H3/t37?,39-,40?,41?,42?,43?,45?,46?/m0/s1
• InChIKey: DNTXYHGNNLDJMK-CTWXKMKDSA-N
• XLogP: 15.78
• TPSA: 9.23 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 24
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	811.14
LogP ≤ 5	15.78
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 (3S)-3-[16-(2-iodopropan-2-ylsulfanyl)hexadecoxy]-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene?

The IUPAC name of (3S)-3-[16-(2-iodopropan-2-ylsulfanyl)hexadecoxy]-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene (CID 139303721) is (3S)-3-[16-(2-iodopropan-2-ylsulfanyl)hexadecoxy]-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene.

What is the SMILES notation for (3S)-3-[16-(2-iodopropan-2-ylsulfanyl)hexadecoxy]-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene?

The canonical SMILES for (3S)-3-[16-(2-iodopropan-2-ylsulfanyl)hexadecoxy]-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene is CC(C)CCCC(C)C1CCC2C3CC=C4C[C@@H](OCCCCCCCCCCCCCCCCSC(C)(C)I)CCC4(C)C3CCC12C.

What is the InChIKey of (3S)-3-[16-(2-iodopropan-2-ylsulfanyl)hexadecoxy]-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene?

The InChIKey is DNTXYHGNNLDJMK-CTWXKMKDSA-N. The full InChI is InChI=1S/C46H83IOS/c1-36(2)23-22-24-37(3)41-27-28-42-40-26-25-38-35-39(29-31-45(38,6)43(40)30-32-46(41,42)7)48-33-20-18-16-14-12-10-8-9-11-13-15-17-19-21-34-49-44(4,5)47/h25,36-37,39-43H,8-24,26-35H2,1-7H3/t37?,39-,40?,41?,42?,43?,45?,46?/m0/s1.

What are the key properties of (3S)-3-[16-(2-iodopropan-2-ylsulfanyl)hexadecoxy]-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene?

(3S)-3-[16-(2-iodopropan-2-ylsulfanyl)hexadecoxy]-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene has a molecular weight of 811.14 g/mol, XLogP of 15.78, 24 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-[16-(2-iodopropan-2-ylsulfanyl)hexadecoxy]-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene is sourced from PubChem (CID 139303721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).