4,4,5,5-tetramethyl-2-[4-[(5S,14S,17R)-10,13,17-trimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl]phenyl]-1,3,2-dioxaborolane

C40H65BO2 — CID 142403035

About 4,4,5,5-tetramethyl-2-[4-[(5S,14S,17R)-10,13,17-trimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl]phenyl]-1,3,2-dioxaborolane

4,4,5,5-tetramethyl-2-[4-[(5S,14S,17R)-10,13,17-trimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl]phenyl]-1,3,2-dioxaborolane (PubChem CID 142403035) has the molecular formula C40H65BO2 and a molecular weight of 588.77 g/mol. Its IUPAC name is 4,4,5,5-tetramethyl-2-[4-[(5S,14S,17R)-10,13,17-trimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl]phenyl]-1,3,2-dioxaborolane.

Molecular Properties

• Compound Name: 4,4,5,5-tetramethyl-2-[4-[(5S,14S,17R)-10,13,17-trimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl]phenyl]-1,3,2-dioxaborolane
• PubChem CID: 142403035
• Molecular Formula: C40H65BO2
• Molecular Weight: 588.77 g/mol
• Exact Mass: 588.51
• IUPAC Name: 4,4,5,5-tetramethyl-2-[4-[(5S,14S,17R)-10,13,17-trimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl]phenyl]-1,3,2-dioxaborolane
• SMILES: CC(C)CCC[C@@H](C)[C@@]1(C)CC[C@H]2C3CC[C@H]4CC(c5ccc(B6OC(C)(C)C(C)(C)O6)cc5)CCC4(C)C3CCC21C
• InChI: InChI=1S/C40H65BO2/c1-27(2)12-11-13-28(3)39(9)24-22-35-33-19-16-31-26-30(20-23-38(31,8)34(33)21-25-40(35,39)10)29-14-17-32(18-15-29)41-42-36(4,5)37(6,7)43-41/h14-15,17-18,27-28,30-31,33-35H,11-13,16,19-26H2,1-10H3/t28-,30?,31+,33?,34?,35+,38?,39-,40?/m1/s1
• InChIKey: CPJQRAZTKXAQPY-ATUKZWAKSA-N
• XLogP: 10.58
• TPSA: 18.46 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	588.77
LogP ≤ 5	10.58
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 4,4,5,5-tetramethyl-2-[4-[(5S,14S,17R)-10,13,17-trimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl]phenyl]-1,3,2-dioxaborolane?

The IUPAC name of 4,4,5,5-tetramethyl-2-[4-[(5S,14S,17R)-10,13,17-trimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl]phenyl]-1,3,2-dioxaborolane (CID 142403035) is 4,4,5,5-tetramethyl-2-[4-[(5S,14S,17R)-10,13,17-trimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl]phenyl]-1,3,2-dioxaborolane.

What is the SMILES notation for 4,4,5,5-tetramethyl-2-[4-[(5S,14S,17R)-10,13,17-trimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl]phenyl]-1,3,2-dioxaborolane?

The canonical SMILES for 4,4,5,5-tetramethyl-2-[4-[(5S,14S,17R)-10,13,17-trimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl]phenyl]-1,3,2-dioxaborolane is CC(C)CCC[C@@H](C)[C@@]1(C)CC[C@H]2C3CC[C@H]4CC(c5ccc(B6OC(C)(C)C(C)(C)O6)cc5)CCC4(C)C3CCC21C.

What is the InChIKey of 4,4,5,5-tetramethyl-2-[4-[(5S,14S,17R)-10,13,17-trimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl]phenyl]-1,3,2-dioxaborolane?

The InChIKey is CPJQRAZTKXAQPY-ATUKZWAKSA-N. The full InChI is InChI=1S/C40H65BO2/c1-27(2)12-11-13-28(3)39(9)24-22-35-33-19-16-31-26-30(20-23-38(31,8)34(33)21-25-40(35,39)10)29-14-17-32(18-15-29)41-42-36(4,5)37(6,7)43-41/h14-15,17-18,27-28,30-31,33-35H,11-13,16,19-26H2,1-10H3/t28-,30?,31+,33?,34?,35+,38?,39-,40?/m1/s1.

What are the key properties of 4,4,5,5-tetramethyl-2-[4-[(5S,14S,17R)-10,13,17-trimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl]phenyl]-1,3,2-dioxaborolane?

4,4,5,5-tetramethyl-2-[4-[(5S,14S,17R)-10,13,17-trimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl]phenyl]-1,3,2-dioxaborolane has a molecular weight of 588.77 g/mol, XLogP of 10.58, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 4,4,5,5-tetramethyl-2-[4-[(5S,14S,17R)-10,13,17-trimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl]phenyl]-1,3,2-dioxaborolane is sourced from PubChem (CID 142403035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).