(10'R,13'S)-16'-bromo-3',10',13'-trimethylspiro[1,3-dioxolane-2,17'-3,4,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene]

C22H31BrO2 — CID 58129878

About (10'R,13'S)-16'-bromo-3',10',13'-trimethylspiro[1,3-dioxolane-2,17'-3,4,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene]

(10'R,13'S)-16'-bromo-3',10',13'-trimethylspiro[1,3-dioxolane-2,17'-3,4,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene] (PubChem CID 58129878) has the molecular formula C22H31BrO2 and a molecular weight of 407.39 g/mol. Its IUPAC name is (10'R,13'S)-16'-bromo-3',10',13'-trimethylspiro[1,3-dioxolane-2,17'-3,4,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene].

Molecular Properties

• Compound Name: (10'R,13'S)-16'-bromo-3',10',13'-trimethylspiro[1,3-dioxolane-2,17'-3,4,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene]
• PubChem CID: 58129878
• Molecular Formula: C22H31BrO2
• Molecular Weight: 407.39 g/mol
• Exact Mass: 406.15
• IUPAC Name: (10'R,13'S)-16'-bromo-3',10',13'-trimethylspiro[1,3-dioxolane-2,17'-3,4,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene]
• SMILES: CC1C=C[C@@]2(C)C(=CCC3C2CC[C@@]2(C)C3CC(Br)C23OCCO3)C1
• InChI: InChI=1S/C22H31BrO2/c1-14-6-8-20(2)15(12-14)4-5-16-17(20)7-9-21(3)18(16)13-19(23)22(21)24-10-11-25-22/h4,6,8,14,16-19H,5,7,9-13H2,1-3H3/t14?,16?,17?,18?,19?,20-,21-/m0/s1
• InChIKey: YIMSWGWUSLTXRZ-SPZVSZDXSA-N
• XLogP: 5.48
• TPSA: 18.46 Ų
• H-Bond Acceptors: 2
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	407.39
LogP ≤ 5	5.48
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (10'R,13'S)-16'-bromo-3',10',13'-trimethylspiro[1,3-dioxolane-2,17'-3,4,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene]?

The IUPAC name of (10'R,13'S)-16'-bromo-3',10',13'-trimethylspiro[1,3-dioxolane-2,17'-3,4,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene] (CID 58129878) is (10'R,13'S)-16'-bromo-3',10',13'-trimethylspiro[1,3-dioxolane-2,17'-3,4,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene].

What is the SMILES notation for (10'R,13'S)-16'-bromo-3',10',13'-trimethylspiro[1,3-dioxolane-2,17'-3,4,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene]?

The canonical SMILES for (10'R,13'S)-16'-bromo-3',10',13'-trimethylspiro[1,3-dioxolane-2,17'-3,4,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene] is CC1C=C[C@@]2(C)C(=CCC3C2CC[C@@]2(C)C3CC(Br)C23OCCO3)C1.

What is the InChIKey of (10'R,13'S)-16'-bromo-3',10',13'-trimethylspiro[1,3-dioxolane-2,17'-3,4,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene]?

The InChIKey is YIMSWGWUSLTXRZ-SPZVSZDXSA-N. The full InChI is InChI=1S/C22H31BrO2/c1-14-6-8-20(2)15(12-14)4-5-16-17(20)7-9-21(3)18(16)13-19(23)22(21)24-10-11-25-22/h4,6,8,14,16-19H,5,7,9-13H2,1-3H3/t14?,16?,17?,18?,19?,20-,21-/m0/s1.

What are the key properties of (10'R,13'S)-16'-bromo-3',10',13'-trimethylspiro[1,3-dioxolane-2,17'-3,4,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene]?

(10'R,13'S)-16'-bromo-3',10',13'-trimethylspiro[1,3-dioxolane-2,17'-3,4,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene] has a molecular weight of 407.39 g/mol, XLogP of 5.48, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (10'R,13'S)-16'-bromo-3',10',13'-trimethylspiro[1,3-dioxolane-2,17'-3,4,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene] is sourced from PubChem (CID 58129878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).