[2-[(6S,7R,8R,9R,10S,11S,13S,14S,16S,17R)-9-bromo-11,17-dihydroxy-10,13,16-trimethyl-6,7-bis(methylsulfonyloxy)-3-oxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate

C26H37BrO12S2 — CID 18594217

About [2-[(6S,7R,8R,9R,10S,11S,13S,14S,16S,17R)-9-bromo-11,17-dihydroxy-10,13,16-trimethyl-6,7-bis(methylsulfonyloxy)-3-oxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate

[2-[(6S,7R,8R,9R,10S,11S,13S,14S,16S,17R)-9-bromo-11,17-dihydroxy-10,13,16-trimethyl-6,7-bis(methylsulfonyloxy)-3-oxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate (PubChem CID 18594217) has the molecular formula C26H37BrO12S2 and a molecular weight of 685.61 g/mol. Its IUPAC name is [2-[(6S,7R,8R,9R,10S,11S,13S,14S,16S,17R)-9-bromo-11,17-dihydroxy-10,13,16-trimethyl-6,7-bis(methylsulfonyloxy)-3-oxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate.

Molecular Properties

• Compound Name: [2-[(6S,7R,8R,9R,10S,11S,13S,14S,16S,17R)-9-bromo-11,17-dihydroxy-10,13,16-trimethyl-6,7-bis(methylsulfonyloxy)-3-oxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
• PubChem CID: 18594217
• Molecular Formula: C26H37BrO12S2
• Molecular Weight: 685.61 g/mol
• Exact Mass: 684.09
• IUPAC Name: [2-[(6S,7R,8R,9R,10S,11S,13S,14S,16S,17R)-9-bromo-11,17-dihydroxy-10,13,16-trimethyl-6,7-bis(methylsulfonyloxy)-3-oxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
• SMILES: CC(=O)OCC(=O)[C@@]1(O)[C@@H](C)C[C@H]2[C@@H]3[C@@H](OS(C)(=O)=O)[C@@H](OS(C)(=O)=O)C4=CC(=O)CC[C@]4(C)[C@@]3(Br)[C@@H](O)C[C@@]21C
• InChI: InChI=1S/C26H37BrO12S2/c1-13-9-16-20-22(39-41(6,35)36)21(38-40(5,33)34)17-10-15(29)7-8-23(17,3)25(20,27)18(30)11-24(16,4)26(13,32)19(31)12-37-14(2)28/h10,13,16,18,20-22,30,32H,7-9,11-12H2,1-6H3/t13-,16-,18-,20+,21-,22+,23-,24-,25+,26-/m0/s1
• InChIKey: NSVLMPVHUVMUFG-QFQNSCHTSA-N
• XLogP: 1.03
• TPSA: 187.64 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	685.61
LogP ≤ 5	1.03
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-[(6S,7R,8R,9R,10S,11S,13S,14S,16S,17R)-9-bromo-11,17-dihydroxy-10,13,16-trimethyl-6,7-bis(methylsulfonyloxy)-3-oxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate?

The IUPAC name of [2-[(6S,7R,8R,9R,10S,11S,13S,14S,16S,17R)-9-bromo-11,17-dihydroxy-10,13,16-trimethyl-6,7-bis(methylsulfonyloxy)-3-oxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate (CID 18594217) is [2-[(6S,7R,8R,9R,10S,11S,13S,14S,16S,17R)-9-bromo-11,17-dihydroxy-10,13,16-trimethyl-6,7-bis(methylsulfonyloxy)-3-oxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate.

What is the SMILES notation for [2-[(6S,7R,8R,9R,10S,11S,13S,14S,16S,17R)-9-bromo-11,17-dihydroxy-10,13,16-trimethyl-6,7-bis(methylsulfonyloxy)-3-oxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate?

The canonical SMILES for [2-[(6S,7R,8R,9R,10S,11S,13S,14S,16S,17R)-9-bromo-11,17-dihydroxy-10,13,16-trimethyl-6,7-bis(methylsulfonyloxy)-3-oxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate is CC(=O)OCC(=O)[C@@]1(O)[C@@H](C)C[C@H]2[C@@H]3[C@@H](OS(C)(=O)=O)[C@@H](OS(C)(=O)=O)C4=CC(=O)CC[C@]4(C)[C@@]3(Br)[C@@H](O)C[C@@]21C.

What is the InChIKey of [2-[(6S,7R,8R,9R,10S,11S,13S,14S,16S,17R)-9-bromo-11,17-dihydroxy-10,13,16-trimethyl-6,7-bis(methylsulfonyloxy)-3-oxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate?

The InChIKey is NSVLMPVHUVMUFG-QFQNSCHTSA-N. The full InChI is InChI=1S/C26H37BrO12S2/c1-13-9-16-20-22(39-41(6,35)36)21(38-40(5,33)34)17-10-15(29)7-8-23(17,3)25(20,27)18(30)11-24(16,4)26(13,32)19(31)12-37-14(2)28/h10,13,16,18,20-22,30,32H,7-9,11-12H2,1-6H3/t13-,16-,18-,20+,21-,22+,23-,24-,25+,26-/m0/s1.

What are the key properties of [2-[(6S,7R,8R,9R,10S,11S,13S,14S,16S,17R)-9-bromo-11,17-dihydroxy-10,13,16-trimethyl-6,7-bis(methylsulfonyloxy)-3-oxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate?

[2-[(6S,7R,8R,9R,10S,11S,13S,14S,16S,17R)-9-bromo-11,17-dihydroxy-10,13,16-trimethyl-6,7-bis(methylsulfonyloxy)-3-oxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate has a molecular weight of 685.61 g/mol, XLogP of 1.03, 7 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[(6S,7R,8R,9R,10S,11S,13S,14S,16S,17R)-9-bromo-11,17-dihydroxy-10,13,16-trimethyl-6,7-bis(methylsulfonyloxy)-3-oxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate is sourced from PubChem (CID 18594217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).