(4R)-4-[(5R,10S,13S)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methyl-1,3,2-dioxaborolane

C22H37BO2 — CID 6427816

About (4R)-4-[(5R,10S,13S)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methyl-1,3,2-dioxaborolane

(4R)-4-[(5R,10S,13S)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methyl-1,3,2-dioxaborolane (PubChem CID 6427816) has the molecular formula C22H37BO2 and a molecular weight of 344.35 g/mol. Its IUPAC name is (4R)-4-[(5R,10S,13S)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methyl-1,3,2-dioxaborolane.

Molecular Properties

• Compound Name: (4R)-4-[(5R,10S,13S)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methyl-1,3,2-dioxaborolane
• PubChem CID: 6427816
• Molecular Formula: C22H37BO2
• Molecular Weight: 344.35 g/mol
• Exact Mass: 344.29
• IUPAC Name: (4R)-4-[(5R,10S,13S)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methyl-1,3,2-dioxaborolane
• SMILES: CB1OC[C@@H](C2CCC3C4CC[C@H]5CCCC[C@]5(C)C4CC[C@@]32C)O1
• InChI: InChI=1S/C22H37BO2/c1-21-12-5-4-6-15(21)7-8-16-17-9-10-19(20-14-24-23(3)25-20)22(17,2)13-11-18(16)21/h15-20H,4-14H2,1-3H3/t15-,16?,17?,18?,19?,20+,21+,22+/m1/s1
• InChIKey: QXLQOGXVJHVLBW-NOIGGQGKSA-N
• XLogP: 5.57
• TPSA: 18.46 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 1
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	344.35
LogP ≤ 5	5.57
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4R)-4-[(5R,10S,13S)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methyl-1,3,2-dioxaborolane?

The IUPAC name of (4R)-4-[(5R,10S,13S)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methyl-1,3,2-dioxaborolane (CID 6427816) is (4R)-4-[(5R,10S,13S)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methyl-1,3,2-dioxaborolane.

What is the SMILES notation for (4R)-4-[(5R,10S,13S)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methyl-1,3,2-dioxaborolane?

The canonical SMILES for (4R)-4-[(5R,10S,13S)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methyl-1,3,2-dioxaborolane is CB1OC[C@@H](C2CCC3C4CC[C@H]5CCCC[C@]5(C)C4CC[C@@]32C)O1.

What is the InChIKey of (4R)-4-[(5R,10S,13S)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methyl-1,3,2-dioxaborolane?

The InChIKey is QXLQOGXVJHVLBW-NOIGGQGKSA-N. The full InChI is InChI=1S/C22H37BO2/c1-21-12-5-4-6-15(21)7-8-16-17-9-10-19(20-14-24-23(3)25-20)22(17,2)13-11-18(16)21/h15-20H,4-14H2,1-3H3/t15-,16?,17?,18?,19?,20+,21+,22+/m1/s1.

What are the key properties of (4R)-4-[(5R,10S,13S)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methyl-1,3,2-dioxaborolane?

(4R)-4-[(5R,10S,13S)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methyl-1,3,2-dioxaborolane has a molecular weight of 344.35 g/mol, XLogP of 5.57, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (4R)-4-[(5R,10S,13S)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methyl-1,3,2-dioxaborolane is sourced from PubChem (CID 6427816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).