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

C29H49BrO6 — CID 11467268

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

methyl (4R)-4-[(3S,5R,7R,8R,9S,10S,12S,13R,14S,17R)-3-[2-(2-bromoethoxy)ethoxy]-7,12-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate (PubChem CID 11467268) has the molecular formula C29H49BrO6 and a molecular weight of 573.61 g/mol. Its IUPAC name is methyl (4R)-4-[(3S,5R,7R,8R,9S,10S,12S,13R,14S,17R)-3-[2-(2-bromoethoxy)ethoxy]-7,12-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate.

Molecular Properties

• Compound Name: methyl (4R)-4-[(3S,5R,7R,8R,9S,10S,12S,13R,14S,17R)-3-[2-(2-bromoethoxy)ethoxy]-7,12-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
• PubChem CID: 11467268
• Molecular Formula: C29H49BrO6
• Molecular Weight: 573.61 g/mol
• Exact Mass: 572.27
• IUPAC Name: methyl (4R)-4-[(3S,5R,7R,8R,9S,10S,12S,13R,14S,17R)-3-[2-(2-bromoethoxy)ethoxy]-7,12-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
• SMILES: COC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@@H](OCCOCCBr)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C
• InChI: InChI=1S/C29H49BrO6/c1-18(5-8-26(33)34-4)21-6-7-22-27-23(17-25(32)29(21,22)3)28(2)10-9-20(15-19(28)16-24(27)31)36-14-13-35-12-11-30/h18-25,27,31-32H,5-17H2,1-4H3/t18-,19+,20+,21-,22+,23+,24-,25+,27+,28+,29-/m1/s1
• InChIKey: IOEHARIVYZNNKC-UTDDISDISA-N
• XLogP: 4.97
• TPSA: 85.22 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	573.61
LogP ≤ 5	4.97
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of methyl (4R)-4-[(3S,5R,7R,8R,9S,10S,12S,13R,14S,17R)-3-[2-(2-bromoethoxy)ethoxy]-7,12-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate (CID 11467268) is methyl (4R)-4-[(3S,5R,7R,8R,9S,10S,12S,13R,14S,17R)-3-[2-(2-bromoethoxy)ethoxy]-7,12-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate.

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

The canonical SMILES for methyl (4R)-4-[(3S,5R,7R,8R,9S,10S,12S,13R,14S,17R)-3-[2-(2-bromoethoxy)ethoxy]-7,12-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate is COC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@@H](OCCOCCBr)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C.

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

The InChIKey is IOEHARIVYZNNKC-UTDDISDISA-N. The full InChI is InChI=1S/C29H49BrO6/c1-18(5-8-26(33)34-4)21-6-7-22-27-23(17-25(32)29(21,22)3)28(2)10-9-20(15-19(28)16-24(27)31)36-14-13-35-12-11-30/h18-25,27,31-32H,5-17H2,1-4H3/t18-,19+,20+,21-,22+,23+,24-,25+,27+,28+,29-/m1/s1.

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

methyl (4R)-4-[(3S,5R,7R,8R,9S,10S,12S,13R,14S,17R)-3-[2-(2-bromoethoxy)ethoxy]-7,12-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate has a molecular weight of 573.61 g/mol, XLogP of 4.97, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (4R)-4-[(3S,5R,7R,8R,9S,10S,12S,13R,14S,17R)-3-[2-(2-bromoethoxy)ethoxy]-7,12-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate is sourced from PubChem (CID 11467268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).